Fixed a bug in the altivec detection due to inlining optimization.
static char *CopyrightText[] = {
- "Copyright (c) 1991-2001, University of Groningen, The Netherlands"
+ "Copyright (c) 1991-2002, University of Groningen, The Netherlands"
};
static char *GPLText[] = {
-.TH do_dssp 1 "Wed 27 Feb 2002"
+.TH do_dssp 1 "Thu 28 Feb 2002"
.SH NAME
do_dssp
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3do_dssp\fP
.BI "-f" " traj.xtc "
-.TH editconf 1 "Wed 27 Feb 2002"
+.TH editconf 1 "Thu 28 Feb 2002"
.SH NAME
editconf
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3editconf\fP
.BI "-f" " conf.gro "
-.TH eneconv 1 "Wed 27 Feb 2002"
+.TH eneconv 1 "Thu 28 Feb 2002"
.SH NAME
eneconv
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3eneconv\fP
.BI "-f" " ener.edr "
-.TH g_anaeig 1 "Wed 27 Feb 2002"
+.TH g_anaeig 1 "Thu 28 Feb 2002"
.SH NAME
g_anaeig
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_anaeig\fP
.BI "-v" " eigenvec.trr "
-.TH g_analyze 1 "Wed 27 Feb 2002"
+.TH g_analyze 1 "Thu 28 Feb 2002"
.SH NAME
g_analyze
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_analyze\fP
.BI "-f" " graph.xvg "
-.TH g_angle 1 "Wed 27 Feb 2002"
+.TH g_angle 1 "Thu 28 Feb 2002"
.SH NAME
g_angle
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_angle\fP
.BI "-f" " traj.xtc "
-.TH g_bond 1 "Wed 27 Feb 2002"
+.TH g_bond 1 "Thu 28 Feb 2002"
.SH NAME
g_bond
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_bond\fP
.BI "-f" " traj.xtc "
-.TH g_bundle 1 "Wed 27 Feb 2002"
+.TH g_bundle 1 "Thu 28 Feb 2002"
.SH NAME
g_bundle
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_bundle\fP
.BI "-f" " traj.xtc "
-.TH g_chi 1 "Wed 27 Feb 2002"
+.TH g_chi 1 "Thu 28 Feb 2002"
.SH NAME
g_chi
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_chi\fP
.BI "-c" " conf.gro "
-.TH g_cluster 1 "Wed 27 Feb 2002"
+.TH g_cluster 1 "Thu 28 Feb 2002"
.SH NAME
g_cluster
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_cluster\fP
.BI "-f" " traj.xtc "
-.TH g_confrms 1 "Wed 27 Feb 2002"
+.TH g_confrms 1 "Thu 28 Feb 2002"
.SH NAME
g_confrms
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_confrms\fP
.BI "-f1" " conf1.gro "
-.TH g_covar 1 "Wed 27 Feb 2002"
+.TH g_covar 1 "Thu 28 Feb 2002"
.SH NAME
g_covar
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_covar\fP
.BI "-f" " traj.xtc "
-.TH g_density 1 "Wed 27 Feb 2002"
+.TH g_density 1 "Thu 28 Feb 2002"
.SH NAME
g_density
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_density\fP
.BI "-f" " traj.xtc "
-.TH g_dielectric 1 "Wed 27 Feb 2002"
+.TH g_dielectric 1 "Thu 28 Feb 2002"
.SH NAME
g_dielectric
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_dielectric\fP
.BI "-f" " Mtot.xvg "
-.TH g_dih 1 "Wed 27 Feb 2002"
+.TH g_dih 1 "Thu 28 Feb 2002"
.SH NAME
g_dih
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_dih\fP
.BI "-f" " traj.xtc "
-.TH g_dipoles 1 "Wed 27 Feb 2002"
+.TH g_dipoles 1 "Thu 28 Feb 2002"
.SH NAME
g_dipoles
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_dipoles\fP
.BI "-enx" " ener.edr "
-.TH g_disre 1 "Wed 27 Feb 2002"
+.TH g_disre 1 "Thu 28 Feb 2002"
.SH NAME
g_disre
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_disre\fP
.BI "-s" " topol.tpr "
-.TH g_dist 1 "Wed 27 Feb 2002"
+.TH g_dist 1 "Thu 28 Feb 2002"
.SH NAME
g_dist
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_dist\fP
.BI "-f" " traj.xtc "
-.TH g_dyndom 1 "Wed 27 Feb 2002"
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.SH NAME
g_dyndom
-.B VERSION 3.1.beta_20020215
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.SH SYNOPSIS
\f3g_dyndom\fP
.BI "-f" " dyndom.pdb "
-.TH g_enemat 1 "Wed 27 Feb 2002"
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.SH NAME
g_enemat
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+.B VERSION 3.1
.SH SYNOPSIS
\f3g_enemat\fP
.BI "-f" " ener.edr "
-.TH g_energy 1 "Wed 27 Feb 2002"
+.TH g_energy 1 "Thu 28 Feb 2002"
.SH NAME
g_energy
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_energy\fP
.BI "-f" " ener.edr "
-.TH g_gyrate 1 "Wed 27 Feb 2002"
+.TH g_gyrate 1 "Thu 28 Feb 2002"
.SH NAME
g_gyrate
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_gyrate\fP
.BI "-f" " traj.xtc "
-.TH g_h2order 1 "Wed 27 Feb 2002"
+.TH g_h2order 1 "Thu 28 Feb 2002"
.SH NAME
g_h2order
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_h2order\fP
.BI "-f" " traj.xtc "
-.TH g_hbond 1 "Wed 27 Feb 2002"
+.TH g_hbond 1 "Thu 28 Feb 2002"
.SH NAME
g_hbond
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_hbond\fP
.BI "-f" " traj.xtc "
-.TH g_helix 1 "Wed 27 Feb 2002"
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.SH NAME
g_helix
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+.B VERSION 3.1
.SH SYNOPSIS
\f3g_helix\fP
.BI "-s" " topol.tpr "
-.TH g_lie 1 "Wed 27 Feb 2002"
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.SH NAME
g_lie
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_lie\fP
.BI "-f" " ener.edr "
-.TH g_mdmat 1 "Wed 27 Feb 2002"
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.SH NAME
g_mdmat
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.SH SYNOPSIS
\f3g_mdmat\fP
.BI "-f" " traj.xtc "
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.SH NAME
g_mindist
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+.B VERSION 3.1
.SH SYNOPSIS
\f3g_mindist\fP
.BI "-f" " traj.xtc "
-.TH g_morph 1 "Wed 27 Feb 2002"
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.SH NAME
g_morph
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+.B VERSION 3.1
.SH SYNOPSIS
\f3g_morph\fP
.BI "-f1" " conf1.gro "
-.TH g_msd 1 "Wed 27 Feb 2002"
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.SH NAME
g_msd
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+.B VERSION 3.1
.SH SYNOPSIS
\f3g_msd\fP
.BI "-f" " traj.xtc "
-.TH g_nmeig 1 "Wed 27 Feb 2002"
+.TH g_nmeig 1 "Thu 28 Feb 2002"
.SH NAME
g_nmeig
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_nmeig\fP
.BI "-f" " hessian.mtx "
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+.TH g_nmens 1 "Thu 28 Feb 2002"
.SH NAME
g_nmens
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_nmens\fP
.BI "-v" " eigenvec.trr "
-.TH g_order 1 "Wed 27 Feb 2002"
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.SH NAME
g_order
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_order\fP
.BI "-f" " traj.xtc "
-.TH g_potential 1 "Wed 27 Feb 2002"
+.TH g_potential 1 "Thu 28 Feb 2002"
.SH NAME
g_potential
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_potential\fP
.BI "-f" " traj.xtc "
-.TH g_rama 1 "Wed 27 Feb 2002"
+.TH g_rama 1 "Thu 28 Feb 2002"
.SH NAME
g_rama
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_rama\fP
.BI "-f" " traj.xtc "
-.TH g_rdf 1 "Wed 27 Feb 2002"
+.TH g_rdf 1 "Thu 28 Feb 2002"
.SH NAME
g_rdf
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_rdf\fP
.BI "-f" " traj.xtc "
-.TH g_rms 1 "Wed 27 Feb 2002"
+.TH g_rms 1 "Thu 28 Feb 2002"
.SH NAME
g_rms
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_rms\fP
.BI "-s" " topol.tpr "
-.TH g_rmsdist 1 "Wed 27 Feb 2002"
+.TH g_rmsdist 1 "Thu 28 Feb 2002"
.SH NAME
g_rmsdist
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_rmsdist\fP
.BI "-f" " traj.xtc "
-.TH g_rmsf 1 "Wed 27 Feb 2002"
+.TH g_rmsf 1 "Thu 28 Feb 2002"
.SH NAME
g_rmsf
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_rmsf\fP
.BI "-f" " traj.xtc "
-.TH g_rotacf 1 "Wed 27 Feb 2002"
+.TH g_rotacf 1 "Thu 28 Feb 2002"
.SH NAME
g_rotacf
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_rotacf\fP
.BI "-f" " traj.xtc "
-.TH g_saltbr 1 "Wed 27 Feb 2002"
+.TH g_saltbr 1 "Thu 28 Feb 2002"
.SH NAME
g_saltbr
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_saltbr\fP
.BI "-f" " traj.xtc "
-.TH g_sas 1 "Wed 27 Feb 2002"
+.TH g_sas 1 "Thu 28 Feb 2002"
.SH NAME
g_sas
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_sas\fP
.BI "-f" " traj.xtc "
-.TH g_sgangle 1 "Wed 27 Feb 2002"
+.TH g_sgangle 1 "Thu 28 Feb 2002"
.SH NAME
g_sgangle
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_sgangle\fP
.BI "-f" " traj.xtc "
-.TH g_sorient 1 "Wed 27 Feb 2002"
+.TH g_sorient 1 "Thu 28 Feb 2002"
.SH NAME
g_sorient
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_sorient\fP
.BI "-f" " traj.xtc "
-.TH g_tcaf 1 "Wed 27 Feb 2002"
+.TH g_tcaf 1 "Thu 28 Feb 2002"
.SH NAME
g_tcaf
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_tcaf\fP
.BI "-f" " traj.trr "
-.TH g_traj 1 "Wed 27 Feb 2002"
+.TH g_traj 1 "Thu 28 Feb 2002"
.SH NAME
g_traj
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_traj\fP
.BI "-f" " traj.xtc "
-.TH g_velacc 1 "Wed 27 Feb 2002"
+.TH g_velacc 1 "Thu 28 Feb 2002"
.SH NAME
g_velacc
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3g_velacc\fP
.BI "-f" " traj.trr "
-.TH genbox 1 "Wed 27 Feb 2002"
+.TH genbox 1 "Thu 28 Feb 2002"
.SH NAME
genbox
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3genbox\fP
.BI "-cp" " protein.gro "
-.TH genconf 1 "Wed 27 Feb 2002"
+.TH genconf 1 "Thu 28 Feb 2002"
.SH NAME
genconf
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3genconf\fP
.BI "-f" " conf.gro "
-.TH genion 1 "Wed 27 Feb 2002"
+.TH genion 1 "Thu 28 Feb 2002"
.SH NAME
genion
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3genion\fP
.BI "-s" " topol.tpr "
-.TH genpr 1 "Wed 27 Feb 2002"
+.TH genpr 1 "Thu 28 Feb 2002"
.SH NAME
genpr
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3genpr\fP
.BI "-f" " conf.gro "
-.TH gmxcheck 1 "Wed 27 Feb 2002"
+.TH gmxcheck 1 "Thu 28 Feb 2002"
.SH NAME
gmxcheck
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3gmxcheck\fP
.BI "-f" " traj.xtc "
-.TH gmxdump 1 "Wed 27 Feb 2002"
+.TH gmxdump 1 "Thu 28 Feb 2002"
.SH NAME
gmxdump
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3gmxdump\fP
.BI "-s" " topol.tpr "
-.TH grompp 1 "Wed 27 Feb 2002"
+.TH grompp 1 "Thu 28 Feb 2002"
.SH NAME
grompp
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3grompp\fP
.BI "-f" " grompp.mdp "
-.TH highway 1 "Wed 27 Feb 2002"
+.TH highway 1 "Thu 28 Feb 2002"
.SH NAME
highway
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3highway\fP
.BI "-f" " highway.dat "
-.TH make_ndx 1 "Wed 27 Feb 2002"
+.TH make_ndx 1 "Thu 28 Feb 2002"
.SH NAME
make_ndx
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3make_ndx\fP
.BI "-f" " conf.gro "
-.TH mdrun 1 "Wed 27 Feb 2002"
+.TH mdrun 1 "Thu 28 Feb 2002"
.SH NAME
mdrun
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3mdrun\fP
.BI "-s" " topol.tpr "
-.TH mk_angndx 1 "Wed 27 Feb 2002"
+.TH mk_angndx 1 "Thu 28 Feb 2002"
.SH NAME
mk_angndx
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3mk_angndx\fP
.BI "-s" " topol.tpr "
-.TH ngmx 1 "Wed 27 Feb 2002"
+.TH ngmx 1 "Thu 28 Feb 2002"
.SH NAME
ngmx
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3ngmx\fP
.BI "-f" " traj.xtc "
-.TH pdb2gmx 1 "Wed 27 Feb 2002"
+.TH pdb2gmx 1 "Thu 28 Feb 2002"
.SH NAME
pdb2gmx
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3pdb2gmx\fP
.BI "-f" " eiwit.pdb "
-.TH protonate 1 "Wed 27 Feb 2002"
+.TH protonate 1 "Thu 28 Feb 2002"
.SH NAME
protonate
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3protonate\fP
.BI "-s" " topol.tpr "
-.TH tpbconv 1 "Wed 27 Feb 2002"
+.TH tpbconv 1 "Thu 28 Feb 2002"
.SH NAME
tpbconv
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3tpbconv\fP
.BI "-s" " topol.tpr "
-.TH trjcat 1 "Wed 27 Feb 2002"
+.TH trjcat 1 "Thu 28 Feb 2002"
.SH NAME
trjcat
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3trjcat\fP
.BI "-o" " trajout.xtc "
-.TH trjconv 1 "Wed 27 Feb 2002"
+.TH trjconv 1 "Thu 28 Feb 2002"
.SH NAME
trjconv
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3trjconv\fP
.BI "-f" " traj.xtc "
-.TH trjorder 1 "Wed 27 Feb 2002"
+.TH trjorder 1 "Thu 28 Feb 2002"
.SH NAME
trjorder
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3trjorder\fP
.BI "-f" " traj.xtc "
-.TH wheel 1 "Wed 27 Feb 2002"
+.TH wheel 1 "Thu 28 Feb 2002"
.SH NAME
wheel
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3wheel\fP
.BI "-f" " nnnice.dat "
-.TH x2top 1 "Wed 27 Feb 2002"
+.TH x2top 1 "Thu 28 Feb 2002"
.SH NAME
x2top
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3x2top\fP
.BI "-f" " conf.gro "
-.TH xpm2ps 1 "Wed 27 Feb 2002"
+.TH xpm2ps 1 "Thu 28 Feb 2002"
.SH NAME
xpm2ps
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3xpm2ps\fP
.BI "-f" " root.xpm "
-.TH xrama 1 "Wed 27 Feb 2002"
+.TH xrama 1 "Thu 28 Feb 2002"
.SH NAME
xrama
-.B VERSION 3.1.beta_20020215
+.B VERSION 3.1
.SH SYNOPSIS
\f3xrama\fP
.BI "-f" " traj.xtc "
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>GROMACS<br>FAQ</h2><font size=-1><A HREF="online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.0<br>
-Mon 23 Jul 2001</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Wed 27 Feb 2002</B></td></tr></TABLE>
<HR>
<p>If you don't find the solution to your problem here, you could have a look in
time to post your question to the mailing lists!</p>
+
<h3>Download & Installation</h3>
<ul>
still says it can't find it!</A>
<li><A HREF="#MPI">How do I compile GROMACS for parallel runs?</A>
<li><A HREF="#noMPIwrapper">When I enable MPI support for parallel runs, GROMACS
-looks for a special MPI compiler, but we don't use that; can't I add the MPI library
-manually with -lmpi ?</A>
+looks for a special MPI wrapper script like 'mpicc', but we don't use that; is it possible to
+ add the MPI library manually with -lmpi ?</A>
+<li><A HREF="#nomotif">How do I turn off Motif?</A>
+<li><A HREF="#ldpath">Everything compiles fine, but when I try to run a program
+it complains about not finding libXXXX.so.</A>
+<li><A HREF="#osx_zsh">I get an error from the configure script on Mac OS X!</A>
<li><A HREF="#noclue">It still won't compile and I haven't got a clue what the problem might be...</A>
<li><A HREF="#relativespeed">How fast is GROMACS compared to other programs?</A>
<li><A HREF="#speed">Is there any way I can make GROMACS run faster?</A>
file to a .pdb file?</A>
<li><A HREF="#scmis">The <TT>pdb2gmx</TT> program is complaining about long bonds and/or
missing atoms. What should I do?</A>
+<li><A HREF="#osxcpp">grompp doesn't find the C preprocessor /lib/cpp on OS X!</A>
</ul><br>
<h3>Simulation</h3>
<li><A HREF="#temp">Why do I get very strange temperatures in my simulation?</A>
<li><A HREF="#simann">Why do I get very strange temperatures in simulated annealing?</A>
<li><A HREF="#recover">Is there any smart way to continue a run that crashed?</A>
+<li><A HREF="#largefiles">When my trajectory files reach 2GB I get strange error messages,
+or they just disappear. Why?</A>
</ul><br>
<h3>Analysis</h3>
<table BORDER=0 CELLSPACING=0 CELLPADDING=8 COLS=3 WIDTH="100%" NOSAVE >
<tr NOSAVE>
<td WIDTH="2%" NOSAVE><font color="#000000"></font></td>
-<td WIDTH="80%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
+<td WIDTH="98%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
<tt>
./configure<br>
make<br>
<br>
The configure script will complain if it doesn't find FFTW, but you will be told what to do.<br><br>
-This setup is new for version 3.0, so there might be some bugs we've missed, though. Don't
-hesitate to post questions to the mailing lists or contact us at
-<A HREF="mailto:gromacs@gromacs.org">gromacs@gromacs.org</A> if you have problems.<br><br>
+This setup is new from version 3.0, so there might be some bugs we've missed, though. Don't
+hesitate to post questions to the <a href="http://www.gromacs.org/mailing_lists/users.php>mailing lists</a>
+if you have problems.<br><br>
<li><A NAME="compiler">
<B>How do I select the compiler and/or flags to use?</B><br><br>
Select the compiler by setting the CC and/or F77 environment variables before running the
GROMACS configure script (MPICC for the MPI C compiler). You can also set the corresponding compiler flags with CFLAGS and
FFLAGS, and the linker flags with LDFLAGS. If you want to add a library at the link stage
-you can add the -llib flags to the LDADD variable, and include directories can be
+you can add the -llib flags to the LIBS variable, and include directories can be
added in the CPPFLAGS variable.<br><br>
<li><A NAME="fftw">
<tr NOSAVE>
<td WIDTH="2%" NOSAVE><font color="#000000"></font></td>
-<td WIDTH="80%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
+<td WIDTH="98%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
<tt> ./configure --enable-float<br>
make<br>
make install</TT>
<tr NOSAVE>
<td WIDTH="2%" NOSAVE><font color="#000000"></font></td>
-<td WIDTH="80%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
+<td WIDTH="98%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
<tt> make distclean<br>
./configure<br>
make<br>
<tr NOSAVE>
<td WIDTH="2%" NOSAVE><font color="#000000"></font></td>
-<td WIDTH="80%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
+<td WIDTH="98%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
<tt> CPPFLAGS="-I/home/erik/fftw/include"</tt>
<td></td>
</tr>
<tr NOSAVE>
<td WIDTH="2%" NOSAVE><font color="#000000"></font></td>
-<td WIDTH="80%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
+<td WIDTH="98%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
<tt> LDFLAGS="-L/home/erik/fftw/lib"</tt>
<td></td>
</tr>
<li><A NAME="noMPIwrapper">
<B>When I enable MPI support for parallel runs, GROMACS
-looks for a special MPI compiler, but we don't use that; can't I add the MPI library
-manually with -lmpi ?</B><br><br>
-Yes, you can, but don't add it to the compiler name! If you have to provide a flag
-to search the MPI include directory you should add it in the CPPFLAGS variable, and the
-library directory might have to be added in the LDFLAGS variable (check the FFTW section
-for details.) The actual MPI library flag "-lmpi" should be added in the LDADD environment
-variable, so GROMACS adds this library when linking.<br><br>
+looks for a special MPI wrapper script like 'mpicc', but we don't use that; is it possible to
+ add the MPI library manually with -lmpi ?</B><br><br>
+Sure - no problem, but it might not be entirely obvious if you are new to autoconf scripts.
+Here's how to do it:<br><br>
+To use the MPI library we need the header files (mpi.h) with definitions, and the MPI libraries
+with the actual code (e.g. libmpi.a). If your system uses some special hardware it might
+also be necessary to link with more libraries - ask your system administrator if you have
+any problems. Start by location these headers and libraries on your system, and then add
+them to your environment variables before running the configure script:
+<br><br>
+<table BORDER=0 CELLSPACING=0 CELLPADDING=8 COLS=3 WIDTH="100%" NOSAVE >
+<tr NOSAVE>
+<td WIDTH="2%" NOSAVE><font color="#000000"></font></td>
+<td WIDTH="90%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
+<tt>
+setenv CPPFLAGS "-I/path/to/your/mpi/include"<br>
+setenv LDFLAGS "-L/path/to/your/mpi/lib"<br>
+setenv LIBS "-lmpi"<br>
+setenv MPICC "cc"</tt>
+<td></td>
+</tr>
+</table>
+<br>
+(This is valid for tcsh, for bash you should use export instead.) Note that these commands overwrite
+any previous assignments, so you must add
+all parts you want (you can use $VARIABLE to add the previous value of an environment variable).
+<br>
+Now you should be able to run ./configure --enable-mpi !
+<br><br>
+
+<li><A NAME="nomotif">
+<B>How do I turn off Motif?</b><br><br>
+Just use the flag --without-motif-libraries (or headers).
+If the configure script doesn't find both libraries and headers it will disable motif. This is useful when you have motif on the machine where you compile, but not on all machines you run on.<br><br>
+
+<li><A NAME="ldpath">
+<b>Everything compiles fine, but when I try to run a program
+it complains about not finding libXXXX.so.</b><br><br>
+GROMACS and/or the FFTW package can be compiled with shared libraries. In fact,
+it's the default setup in the Linux RPMs. This means we save space by not linking all the
+routines into each binary, but call the shared library at runtime. Of course, this requires that you can find the library at runtime. For the GROMACS distribution programs we hardcode the location of the GROMACS and FFTW libraries, but if you compile your own programs or move your libraries you must tell the system where to find them!
+Fortunately, this is quite easy to do. On Linux you can do it permanently for
+all users if you are root, by adding the search path to the file /etc/ld.so.conf. Alternatively, you can add it to the LD_LIBRARY_PATH environment variable:
+<br><br>
+<table BORDER=0 CELLSPACING=0 CELLPADDING=8 COLS=3 WIDTH="100%" NOSAVE >
+<tr NOSAVE>
+<td WIDTH="2%" NOSAVE><font color="#000000"></font></td>
+
+<td WIDTH="98%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
+<TT>setenv LD_LIBRARY_PATH "$LD_LIBRARY_PATH:/opt/lib"</TT>
+<td></td>
+</tr>
+</table>
+<br>
+(This is valid for tcsh, for bash you should use export instead.) Ask your
+local sysadm how to add it to your login file so it's done automatically each
+time you log on.
+<br><br>
+
+
+<li><A NAME="osx_zsh">
+<b>I get an error from the configure script on Mac OS X!</B><br><br>
+This is because OS X uses Z shell for /bin/sh. This will hopefully be
+fixed in a future release of automake (it is not caused by Gromacs), but in the
+meantime you can install bash (if you don't already have it) and
+use the command '/bin/bash ./configure' (Your bash location might be different from /bin/bash).
+<br><br>
+
+
<li><A NAME="noclue">
<B>It still won't compile and I haven't got a clue what the problem might be...</B><br><br>
You should always use single precision; there are very few cases where you
actually need double precision, and it's slower.<br><br>
Investigate the options <TT>-dummy</TT> and <TT>-heavyh</TT> to
-<A HREF="documentation/reference3.0/online/pdb2gmx.html"><TT>pdb2gmx</TT></A>
+<A HREF="/documentation/reference_3.1/online/pdb2gmx.html"><TT>pdb2gmx</TT></A>
which control the constraining of hydrogen atoms and the mass of
unconstrained hydrogen atoms. This eliminates the highest freqency
motions in your system, enabling you to increase the timestep without
<li><A NAME="PDB">
<B>OK, I've downloaded a PDB file with a structure I'd like
to simulate. What should I do?</B><br><br>
-Look at the <A HREF="/documentation/reference3.0/online/flow.html">flowchart</A> for a quick overview.
+Look at the <A HREF="/documentation/reference_3.1/online/flow.html">flowchart</A> for a quick overview.
Start where it says "eiwit.pdb" (this is somewhere at the top).
More detailed info can be found in the
-<A HREF="/documentation/reference3.0/online/getting_started.html">Getting Started</A>
+<A HREF="/documentation/reference_3.1/online/getting_started.html">Getting Started</A>
section, you can probably start where it says "Ribonuclease S-Peptide".
<br><br>
<li><A NAME="convert">
<B>How do I convert my structure from a .gro, .tpr, or trajectory
file to a .pdb file?</B><br><br>
-Any <a href="/documentation/reference3.0/online/files.html">generic structure</a> file,
+Any <a href="/documentation/reference_3.1/online/files.html">generic structure</a> file,
for instance <TT>.gro</TT>, <TT>.pdb</TT> or <TT>.tpr</TT>, can be
converted to <TT>.pdb</TT> with
-<a href="/documentation/reference3.0/online/editconf.html">editconf</a></TT>. You can view a
+<a href="/documentation/reference_3.1/online/editconf.html">editconf</a></TT>. You can view a
<TT>.pdb</TT> file with several programs, for instance <TT>rasmol</TT>. Two generic
structure files can be fitted with
-<a href="/documentation/reference3.0/online/g_confrms.html">g_confrms</a></TT>, the two
+<a href="/documentation/reference_3.1/online/g_confrms.html">g_confrms</a></TT>, the two
superimposed structures can be written to a <TT>.pdb</TT> file. Any
-<a href="/documentation/reference3.0/online/files.html">generic trajectory</a> format can be
-converted with <a href="/documentation/reference3.0/online/trjconv.html"><TT>trjconv</TT></a>.
+<a href="/documentation/reference_3.1/online/files.html">generic trajectory</a> format can be
+converted with <a href="/documentation/reference_3.1/online/trjconv.html"><TT>trjconv</TT></a>.
You can dump one frame with <TT>trjconv -dump</TT>, or write a
<TT>.pdb</TT> with multiple frames using <TT>trjconv -op -app</TT>.
If multiple structures in a <TT>.pdb</TT> are separated by
<B>The <TT>pdb2gmx</TT> program is complaining about long bonds and/or
missing atoms. What should I do?</B><br><br>
There are probably atoms missing earlier in the
-<A HREF="/documentation/reference3.0/online/pdb.html"><TT>.pdb</TT></A> file
-which makes <A HREF="/documentation/reference3.0/online/pdb2gmx.html"><TT>pdb2gmx</TT></A>
+<A HREF="/documentation/reference_3.1/online/pdb.html"><TT>.pdb</TT></A> file
+which makes <A HREF="/documentation/reference_3.1/online/pdb2gmx.html"><TT>pdb2gmx</TT></A>
go crazy. Check the screen output of <TT>pdb2gmx</TT>, as it
will tell you which one is missing. Then add the atoms in your pdb file,
energy minimization will put them in the right place,
or fix the side chain with e.g. the
<A HREF="http://swift.embl-heidelberg.de/whatif/">WhatIF program</A>.<br><br>
+<li><A NAME="osxcpp">
+<B>grompp doesn't find the C preprocessor /lib/cpp on OS X!</B><br><br>
+Yep, that's right. OS X is a real Unix system, but Apple have been moving
+some stuff around. Look for it in /usr/bin or possible a place like
+/usr/libexec/gcc/darwin/ppc/2.95.2/cpp. Since a lot of programs assume
+cpp to be present in /lib it is probably smart to make a link, but you
+can also specify the location with the cpp keyword in your mdp files.
+<br><br>
<li><A NAME="1-4cut">
<B>What does "1-4 (#,#) interaction not within cut-off" mean?</B><br><br>
machine with <TT>top</TT> and <TT>osview</TT>).
<LI>You might have all
-<A HREF="/documentation/reference3.0/online/mdp_opt.html#out"><TT>nst*</TT></A> parameters (see
-your <A HREF="/documentation/reference3.0/online/mdp_opt.html"><TT>.mdp</TT></A> file) set to 0,
+<A HREF="/documentation/reference_3.1/online/mdp_opt.html#out"><TT>nst*</TT></A> parameters (see
+your <A HREF="/documentation/reference_3.1/online/mdp_opt.html"><TT>.mdp</TT></A> file) set to 0,
this will suppress most output.
<LI>Your disk might be full. Eventually this will lead to
<TT>mdrun</TT> crashing, but since output is buffered, it might take a
while for <TT>mdrun</TT> to realize it can't write.
+<li>You are runnning an executable compiled with MPI support (e.g.
+<a href="http://www.lam-mpi.org">LAM</a>) and did not start the LAM daemon
+(lamboot). See LAM documentation.
</UL>
<br><br>
<li><A NAME="temp">
<b>Why do I get very strange temperatures in my simulation?</b><br><br>
If you are using simulated annealing
-(see <A HREF=/documentation/reference3.0/online/mdp_opt.html#sa><TT>.mdp</TT> options</A>),
+(see <A HREF=/documentation/reference_3.1/online/mdp_opt.html#sa><TT>.mdp</TT> options</A>),
check out <A HREF="#simann">the next item</A>.
If you are not using simulated annealing, you might have very close contacts or a too large time
step. This causes inaccurate integration which will usually result in
This probably means that the initial time in your simulation is
not zero ps. The temperature during simulated annealing is controlled
by two points on a linear curve: temperature will be zero K at
-<A HREF=/documentation/reference3.0/online/mdp_opt.html#sa><TT>zero_temp_time</TT></A> ps and it
-will be <A HREF=/documentation/reference3.0/online/mdp_opt.html#sa><TT>ref_t</TT></A> K at zero
+<A HREF=/documentation/reference_3.1/online/mdp_opt.html#sa><TT>zero_temp_time</TT></A> ps and it
+will be <A HREF=/documentation/reference_3.1/online/mdp_opt.html#sa><TT>ref_t</TT></A> K at zero
ps. This means that if you do not start your simulation at zero ps,
the simulation will not start at <TT>ref_t</TT> K. So if your
<TT>zero_temp_time</TT> is positive and the starting time for your
Yes, if the reason for the crash didn't have anything to doe with
the algorithms, i.e. it was due to a system crash, a full disk, or
a kill by the queuing system. Otherwise you'll have to use
-<TT><a href="/documentation/reference3.0/online/grompp.html">grompp</a></TT>
+<TT><a href="/documentation/reference_3.1/online/grompp.html">grompp</a></TT>
and change the options.
To really continue a simulation as if nothing had happened, you will
need coordinates and velocities in full precision (i.e.
-<TT><a href="/documentation/reference3.0/online/trr.html">.trr</a></TT> format).
-<TT><a href="/documentation/reference3.0/online/xtc.html">.xtc</a></TT> trajectories are in
+<TT><a href="/documentation/reference_3.1/online/trr.html">.trr</a></TT> format).
+<TT><a href="/documentation/reference_3.1/online/xtc.html">.xtc</a></TT> trajectories are in
reduced precision (only 3 decimal places after the decimal point) and
do not contain velocity information at all. Feed this trajectory and
-your origional <TT><a href="/documentation/reference3.0/online/tpr.html">.tpr</a></TT> file to
-<TT><a href="/documentation/reference3.0/online/tpbconv.html">tpbconv</a></TT> to obtain a new
-<TT><a href="/documentation/reference3.0/online/tpr.html">.tpr</a></TT> file, <EM>be sure</EM>
+your origional <TT><a href="/documentation/reference_3.1/online/tpr.html">.tpr</a></TT> file to
+<TT><a href="/documentation/reference_3.1/online/tpbconv.html">tpbconv</a></TT> to obtain a new
+<TT><a href="/documentation/reference_3.1/online/tpr.html">.tpr</a></TT> file, <EM>be sure</EM>
to specify the one-but-last frame from your
-<TT><a href="/documentation/reference3.0/online/trr.html">.trr</a></TT> file, since the very
+<TT><a href="/documentation/reference_3.1/online/trr.html">.trr</a></TT> file, since the very
last frame is likely to be corrupted due to the crash. With the
-<TT><a href="/documentation/reference3.0/online/tpr.html">.tpr</a></TT> file
-<TT><a href="/documentation/reference3.0/online/tpbconv.html">tpbconv</a></TT> produces you can
+<TT><a href="/documentation/reference_3.1/online/tpr.html">.tpr</a></TT> file
+<TT><a href="/documentation/reference_3.1/online/tpbconv.html">tpbconv</a></TT> produces you can
restart your simulation.<br><br>
After the continuation run is finished, you will have your simulation
<tr NOSAVE>
<td WIDTH="2%" NOSAVE><font color="#000000"></font></td>
-<td WIDTH="80%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
+<td WIDTH="98%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
<TT>trjcat -o whole.trr part1.trr part2.trr part3.trr</TT>
<td></td>
</tr>
<table BORDER=0 CELLSPACING=0 CELLPADDING=8 COLS=3 WIDTH="100%" NOSAVE >
<tr NOSAVE>
<td WIDTH="2%" NOSAVE><font color="#000000"></font></td>
-<td WIDTH="80%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
+<td WIDTH="98%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
<TT>eneconv -o whole.edr part1.edr part2.edr part3.edr</TT>
<td></td>
</tr>
<br><br>
It is of course possible to start a simulation from the coordinates in
-your <a href="/documentation/reference3.0/online/xtc.html">xtc</a> file, but in that case new
+your <a href="/documentation/reference_3.1/online/xtc.html">xtc</a> file, but in that case new
velocities will have to be generated resulting in a 'kink' in the
simulation. To prevent this you should write coordinates and
-velocities to a <TT><a href="/documentation/reference3.0/online/trr.html">.trr</a></TT> file
+velocities to a <TT><a href="/documentation/reference_3.1/online/trr.html">.trr</a></TT> file
during your simulations. Do this by setting
-<A HREF=/documentation/reference3.0/online/mdp_opt.html#out><TT>nstxout</TT></a> and
-<A HREF=/documentation/reference3.0/online/mdp_opt.html#out><TT>nstvout</TT></a> in your
-<TT><a href="/documentation/reference3.0/online/mdp.html">.mdp</a></TT> file. You don't need
+<A HREF=/documentation/reference_3.1/online/mdp_opt.html#out><TT>nstxout</TT></a> and
+<A HREF=/documentation/reference_3.1/online/mdp_opt.html#out><TT>nstvout</TT></a> in your
+<TT><a href="/documentation/reference_3.1/online/mdp.html">.mdp</a></TT> file. You don't need
these frames very often (every 10 ps or so), but remember that when
-<TT><a href="/documentation/reference3.0/online/mdrun.html">mdrun</a></TT> crashes, everything
+<TT><a href="/documentation/reference_3.1/online/mdrun.html">mdrun</a></TT> crashes, everything
calculated after the last frame in the <TT><a
-href="/documentation/reference3.0/online/trr.html">.trr</a></TT> file, will have to be
+href="/documentation/reference_3.1/online/trr.html">.trr</a></TT> file, will have to be
recalculated for a proper continuation.<br><br>
+<li><A NAME="largefiles">
+<b>When my trajectory files reach 2GB I get strange error messages,
+or they just disappear. Why?</b><br><br>
+This is a problem with the file system; when the system, or the C library,
+or the compiler, or the NFS implementation (version 2) only uses 32 bits
+for the file pointer you cannot use files larger than 2GB. On most modern
+systems there are special compiler flags you can set to enable 64-bit file
+pointers, but since the autoconf test for this doesn't work we have chosen
+not to include any flags by default, since it can break other things. But
+you can of course try anything if you add your own flags :-)
+<br>
+In any case, it is probably a good idea to try to keep your files
+smaller than 2GB. You never know if you later might need to use it over
+NFS version 2 or on some supercomputer system that doesn't support large
+files yet.<br><br>
+
<li><A NAME="multPDB">
<b>How do I analyze a PDB file with multiple entries?</b><br><br>
Assuming your
-<A HREF="/documentation/reference3.0/online/pdb.html"><TT>.pdb</TT></A> file is
+<A HREF="/documentation/reference_3.1/online/pdb.html"><TT>.pdb</TT></A> file is
called "<TT>eiwit.pdb</TT>", this is what you would do:<br><br>
<table BORDER=0 CELLSPACING=0 CELLPADDING=8 COLS=3 WIDTH="100%" NOSAVE >
<tr NOSAVE>
<td WIDTH="2%" NOSAVE><font color="#000000"></font></td>
-<td WIDTH="80%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
+<td WIDTH="98%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
<TT>pdb2gmx -f eiwit.pdb -reth -ter -n</TT>
<td></td>
</tr>
<br>
<TT>-reth</TT> lets
-<A HREF="/documentation/reference3.0/online/pdb2gmx.html"><TT>pdb2gmx</TT></A> keep all
+<A HREF="/documentation/reference_3.1/online/pdb2gmx.html"><TT>pdb2gmx</TT></A> keep all
hydrogens which are present in your input file. It will also <B>not
add</B> any missing hydrogens, so your molecules should be
complete. <TT>-ter</TT> will cause <TT>pdb2gmx</TT> to ask for termini
types for which you must select 'none' for both C- and N-terminus.
<TT>-n</TT> tells <TT>pdb2gmx</TT> to generate a
-<A HREF="/documentation/reference3.0/online/ndx.html"><TT>.ndx</TT></A> file with the atoms
+<A HREF="/documentation/reference_3.1/online/ndx.html"><TT>.ndx</TT></A> file with the atoms
reordered to the GROMACS standard. <TT>pdb2gmx</TT> now generates a
-topology file (<A HREF="/documentation/reference3.0/online/top.html"><TT>topol.top</TT></A>)
+topology file (<A HREF="/documentation/reference_3.1/online/top.html"><TT>topol.top</TT></A>)
which exactly corresponds with the molecule(s) in your input file.
It also writes a coordinate file
-(<A HREF="/documentation/reference3.0/online/gro.html"><TT>conf.gro</TT></A>).<br><br>
+(<A HREF="/documentation/reference_3.1/online/gro.html"><TT>conf.gro</TT></A>).<br><br>
<P>
The next step is:
<table BORDER=0 CELLSPACING=0 CELLPADDING=8 COLS=3 WIDTH="100%" NOSAVE >
<tr NOSAVE>
<td WIDTH="2%" NOSAVE><font color="#000000"></font></td>
-<td WIDTH="80%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
+<td WIDTH="98%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
<tt>trjconv -f eiwit.pdb -o eiwit.xtc -n clean -timestep 1 -box 10 -center</tt>
<td></td>
</tr>
<br>
Yes, <TT>-f eiwit.pdb</TT> works because a <TT>.pdb</TT> is also a
-<A HREF="/documentation/reference3.0/online/files.html">trajectory format</A>
+<A HREF="/documentation/reference_3.1/online/files.html">trajectory format</A>
in GROMACS. <TT>-ox</TT> sets output to
-<A HREF="/documentation/reference3.0/online/xtc.html"><TT>.xtc</TT></A>. <TT>-n clean</TT>
-tells <A HREF="/documentation/reference3.0/online/trjconv.html"><TT>trjconv</TT></A> to
+<A HREF="/documentation/reference_3.1/online/xtc.html"><TT>.xtc</TT></A>. <TT>-n clean</TT>
+tells <A HREF="/documentation/reference_3.1/online/trjconv.html"><TT>trjconv</TT></A> to
use the <TT>clean.ndx</TT> generated by
-<A HREF="/documentation/reference3.0/online/pdb2gmx.html"><TT>pdb2gmx</TT></A>, so the atom
+<A HREF="/documentation/reference_3.1/online/pdb2gmx.html"><TT>pdb2gmx</TT></A>, so the atom
ordering in the output (<TT>.xtc</TT>) file will be according to GROMACS
standards. <TT>-timestep 1</TT> sets the timestep between output frames
to one, so the structures from the <TT>.pdb</TT> file get numbered
<table BORDER=0 CELLSPACING=0 CELLPADDING=8 COLS=3 WIDTH="100%" NOSAVE >
<tr NOSAVE>
<td WIDTH="2%" NOSAVE><font color="#000000"></font></td>
-<td WIDTH="80%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
+<td WIDTH="98%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
<tt>
grompp -f grompp.mdp -c conf.gro -p topol.top</tt>
<td></td>
<br>
This will generate a run input file
-(<A HREF="/documentation/reference3.0/online/tpr.html"><TT>topol.tpr</TT></A>) from the
+(<A HREF="/documentation/reference_3.1/online/tpr.html"><TT>topol.tpr</TT></A>) from the
<TT>topol.top</TT> and <TT>conf.gro</TT> you generated with
<TT>pdb2gmx</TT>.
-A <A HREF="/documentation/reference3.0/online/mdp.html">default <TT>grompp.mdp</TT></A> is
+A <A HREF="/documentation/reference_3.1/online/mdp.html">default <TT>grompp.mdp</TT></A> is
available. You can probably use it 'as is', but you might want or need
to modify some thing. In any case you are encouraged to
-<A HREF="/documentation/reference3.0/online/mdp_opt.html">review the description</A> of the
+<A HREF="/documentation/reference_3.1/online/mdp_opt.html">review the description</A> of the
numerous options in the <TT>.mdp</TT> file.
<P>
<table BORDER=0 CELLSPACING=0 CELLPADDING=8 COLS=3 WIDTH="100%" NOSAVE >
<tr NOSAVE>
<td WIDTH="2%" NOSAVE><font color="#000000"></font></td>
-<td WIDTH="80%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
+<td WIDTH="98%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
<tt>
g_rms -f eiwit.xtc -s topol.tpr -m</tt>
<td></td>
<br>
<TT>-f eiwit.xtc</TT> and <TT>-s topol.tpr</TT> are self-explanatory.
-<TT>-m</TT> tells <A HREF="/documentation/reference3.0/online/g_rms.html"><TT>g_rms</TT></A>
+<TT>-m</TT> tells <A HREF="/documentation/reference_3.1/online/g_rms.html"><TT>g_rms</TT></A>
to output an RMSD matrix in
-<A HREF="/documentation/reference3.0/online/xpm.html"><TT>.xpm</TT></A> format, which can be
+<A HREF="/documentation/reference_3.1/online/xpm.html"><TT>.xpm</TT></A> format, which can be
directly viewed with for example <TT>xv</TT>.
<P>
Of course there are many more analysis tools available. For example
-<A HREF="/documentation/reference3.0/online/ngmx.html"><TT>ngmx</TT></A> a trajectory viewer.
-A list of all tools is available in the <A HREF="/documentation/reference3.0/online.html">online
+<A HREF="/documentation/reference_3.1/online/ngmx.html"><TT>ngmx</TT></A> a trajectory viewer.
+A list of all tools is available in the <A HREF="/documentation/reference_3.1/online.html">online
manual</A>.
<P>
<table BORDER=0 CELLSPACING=0 CELLPADDING=8 COLS=3 WIDTH="100%" NOSAVE >
<tr NOSAVE>
<td WIDTH="2%" NOSAVE><font color="#000000"></font></td>
-<td WIDTH="80%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
+<td WIDTH="98%" BGCOLOR="#000066" NOSAVE><font color="#FFFFFF">
<tt>g_confrms -f1 file1.xxx -f2 file2.xxx</tt>
<td></td>
</tr>
</table>
<br>
g_confrms accepts
-any <A HREF="/documentation/reference3.0/online/files.html">generic structure format</A> which
+any <A HREF="/documentation/reference_3.1/online/files.html">generic structure format</A> which
for instance can be <TT>.pdb</TT>, <TT>.gro</TT> or <TT>.tpr</TT>.
The program will ask you to select subgroups of both structures for the
(non mass weighted) LSQ fit. These subgroups must have the same number of atoms, however the two
<li><A NAME="group">
<b>I get tired of having to select the same index group
over and over again. Is there a better way to do it?</b><br><br>
-Use <A HREF="/documentation/reference3.0/online/make_ndx.html"><TT>make_ndx</TT></A> to create
-an <A HREF="/documentation/reference3.0/online/ndx.html"><TT>.ndx</TT></A> file with only one
+Use <A HREF="/documentation/reference_3.1/online/make_ndx.html"><TT>make_ndx</TT></A> to create
+an <A HREF="/documentation/reference_3.1/online/ndx.html"><TT>.ndx</TT></A> file with only one
group in it, this is done by typing '<TT>keep #</TT>' in <TT>make_ndx</TT>,
where '<TT>#</TT>' stands for the one group you want to have.
Name the file <TT>index.ndx</TT> (which is the default
change the name by editing the Makefile.<br><br>
Now, if you wrote an analysis tool which, in your opinion, adds
-something that is really missing in GROMACS, please
-<A HREF="mailto:gromacs@gromacs.org">tell us</A> so that all other GROMACS
-users can also benefit from it!
+something that is really missing in GROMACS, please post it on the
+<a href="http://www.gromacs.org/mailing_lists/developers.php">developers
+mailing list</a> so that all other GROMACS users can also benefit from it!
<br><br>
-<li><A NAME="none">
-<b>My problem isn't mentioned above, and/or none of the solutions seem to work?</b>
-<br><br>
-Check the installation instructions carefully if your problem is related
-to the configuration, building and installation of GROMACS.
-Also try
-<A HREF="/documentation/reference3.0/online/getting_started.html">"Getting Started"</A>
-where a guided tour of GROMACS is provided.
-A quick glance at the <A HREF="/documentation/reference3.0/online/flow.html">flowchart</A>
-will tell you if you missed any essential steps in setting up a run.
-Checking your <A HREF="/documentation/reference3.0/online/mdp.html"><TT>.mdp</TT></A>
-file against our <A HREF="/documentation/reference3.0/online/mdp.html">sample <TT>.mdp</TT>
-file</A> and the <A HREF="/documentation/reference3.0/online/mdp_opt.html">mdp options
+<li><A NAME="none"> <b>My problem isn't mentioned above, and/or none
+of the solutions seem to work?</b> <br><br> Check the installation
+instructions carefully if your problem is related to the
+configuration, building and installation of GROMACS. Also try <A
+HREF="/documentation/reference_3.1/online/getting_started.html">"Getting
+Started"</A> where a guided tour of GROMACS is provided. A quick
+glance at the <A
+HREF="/documentation/reference_3.1/online/flow.html">flowchart</A> will
+tell you if you missed any essential steps in setting up a run.
+Checking your <A
+HREF="/documentation/reference_3.1/online/mdp.html"><TT>.mdp</TT></A>
+file against our <A
+HREF="/documentation/reference_3.1/online/mdp.html">sample
+<TT>.mdp</TT> file</A> and the <A
+HREF="/documentation/reference_3.1/online/mdp_opt.html">mdp options
list</A> might solve a number of potential problems. In general it
-never hurts to read the <A HREF="/documentation/reference3.0/online.html">manual pages</A> of
-all the GROMACS programs you (tried to) use. If all this still leaves
-you with any unanswered questions, <A HREF="mailto:gromacs@gromacs.org">please
-don't hesitate to contact us</A>, or even better - post your question to the mailing lists!
-<br><br>
+never hurts to read the <A
+HREF="/documentation/reference_3.1/online.html">manual pages</A> of all
+the GROMACS programs you (tried to) use. If all this still leaves you
+with any unanswered questions, please post your question to the <a
+href="/mailing_lists/users.php">gmx-users mailing list</a>! <br><br>
</ul>
+
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
online_DATA = \
dat.html g_disre.html g_sorient.html ndx.html \
dlg.html g_dist.html g_tcaf.html ngmx.html \
- do_dssp.html g_dyndom.html g_traj.html nmrun.html \
+ do_dssp.html g_dyndom.html g_traj.html \
edi.html g_enemat.html g_velacc.html options.html \
editconf.html g_energy.html genbox.html out.html \
edo.html g_gyrate.html genconf.html pdb.html \
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<H3>Description</H3>
Files with the dat file extension contain generic input or output.
As it is not possible
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<h3>Description</h3>
The dlg file format is used as input for the <a href="ngmx.html">ngmx</a>
trajectory viewer. These files are not meant to be altered bu the end user.
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>do_dssp</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<h3>Description</h3>
Files with the edi file extension contain information for <a href="mdrun.html">
mdrun</a> to run Molecular Dynamics with Essential Dynamics constraints.
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>editconf</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<h3>Description</h3>
Files with the edo file extension are generated by <a href="mdrun.html">
mdrun</a> if Molecular Dynamics is performed with Essential Dynamics
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<h3>Description</h3>
The edr file extension stands for portable energy file.
The energies are stored using the xdr protocol.
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<h3>Description</h3>
The ene file extension stands for binary energy file. It holds the
energies as generated during your <a href="mdrun.html">mdrun</a>.
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>eneconv</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<H3>Description</H3>
The eps file format is not a special GROMACS format, but just a
variant of the standard PostScript(tm). A sample eps file as
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</body>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>GROMACS<br>File Formats</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.0<br>
-Mon 23 Jul 2001</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Wed 27 Feb 2002</B></td></tr></TABLE>
<HR>
<dl>
<dt><h3>Parameter files</h3>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
\ No newline at end of file
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>GROMACS<br>Flow chart</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.0<br>
-Mon 23 Jul 2001</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Wed 27 Feb 2002</B></td></tr></TABLE>
<HR>
<p>This is a flow chart of a typical GROMACS MD run of a protein
in a box of water.
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
This is a simple ASCII format:<br>
<pre>
TITLE
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<p>A file with the g96 extension can be a GROMOS-96 initial/final
configuration file or a coordinate trajectory file or a combination of both.
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</body>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_anaeig</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_analyze</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_angle</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_bond</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_bundle</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_chi</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_cluster</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_confrms</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_covar</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_density</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_dielectric</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_dih</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_dipoles</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_disre</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_dist</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_dyndom</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_enemat</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_energy</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_gyrate</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_h2order</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_hbond</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_helix</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_lie</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_mdmat</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_mindist</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_morph</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_msd</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_nmeig</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_nmens</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_order</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_potential</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_rama</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_rdf</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_rms</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_rmsdist</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_rmsf</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_rotacf</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_saltbr</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_sas</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_sgangle</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_sorient</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_tcaf</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_traj</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>g_velacc</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>genbox</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>genconf</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>genion</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>genpr</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>Getting started</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.0<br>
-Mon 23 Jul 2001</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Wed 27 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Contents</H3>
'/usr/local/gromacs/<arch>/bin', where <arch>
is the architecture of your computer. For other users that
is probably not the case, contact your local system administrator for
-more information. The GROMACS RPM packages for Linux install binaries
-in '/usr/local/bin', and shared data in '/usr/local/share/gromacs'.
+more information. For instance, the GROMACS RPM packages for Linux
+install binaries in '/usr/local/bin', and shared data in
+ '/usr/local/share/gromacs' (according to the Linux standard).
<P><H3><A NAME="setup">Setting up your environment</A></H3>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</BODY>
</HTML>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>gmxcheck</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>gmxdump</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<p>Files with the gro file extension contain a molecular structure in
Gromos87 format. gro files can be used as trajectory by simply
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</body>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>grompp</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<h3>Description</h3>
Files with the hat file extension contain
a fourier transform of a spread function used in the PPPM algorithm.
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</body>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>highway</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<h3>Description</h3>
The itp file extension stands for include toplogy. These files are included in topology files ( with the <a href="top.html"><tt>top</tt></a> extension )
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<h3>Description</h3>
Logfiles are generated by some GROMACS programs and are usually in
human-readable format. Use <tt>more logfile</tt>.
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<h3>Description</h3>
The m2p file format contains input options for the
<a href="xpm2ps.html">xpm2ps</a> program. All of these options
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>make_ndx</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<H3>Description</H3>
This file maps matrix data to RGB values which is used by the
<a href="do_dssp.html">do_dssp</a> program.<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<P> Follow <a href="mdp_opt.html">this link</a> for a detailed description of the options</a>. </P>
<P> Below is a sample mdp file.
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>mdp options</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p> </p><B>VERSION 3.1<br>
-Mon 23 Jul 2001</B></td></tr></TABLE>
+Wed 27 Feb 2002</B></td></tr></TABLE>
<HR>
<!--
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</BODY>
</HTML>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>mdrun</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>mk_angndx</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<H3>Description</H3>
Files with the mtx file extension contain a matrix.
The file format is identical to the <a href="trj.html">trj</a> format.
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<H3>Description</H3>
The GROMACS index file (usually called index.ndx) contains some
user definable sets of atoms. The file can be read by
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>ngmx</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
+++ /dev/null
-<HTML>
-<HEAD>
-<TITLE>nmrun</TITLE>
-<LINK rel=stylesheet href="style.css" type="text/css">
-<BODY text="#000000" bgcolor="#FFFFFF" link="#0000FF" vlink="#990000" alink="#FF0000">
-<TABLE WIDTH="98%" NOBORDER >
-<TR><TD WIDTH=300>
-<TABLE WIDTH=300 NOBORDER>
-<TD WIDTH=116>
-<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
-<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>nmrun</h2><br><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.0<br>
-Tue 24 Jul 2001</B></td></tr></TABLE>
-<HR>
-<H3>Description</H3>
-<p>
-nmrun builds a Hessian matrix from single conformation.
-For usual Normal Modes-like calculations, make sure that
-the structure provided is properly energy-minimised.
-The generated matrix can be diagonalized by <a href="g_nmeig.html">g_nmeig</a>.
-<P>
-<H3>Files</H3>
-<TABLE BORDER=1 CELLSPACING=0 CELLPADDING=2>
-<TR><TH>option</TH><TH>filename</TH><TH>type</TH><TH>description</TH></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-s</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="files.html"> topol.tpr</a></tt> </TD><TD> Input </TD><TD> Generic run input: <a href="tpr.html">tpr</a> <a href="tpb.html">tpb</a> <a href="tpa.html">tpa</a> </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-m</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="mtx.html"> hessian.mtx</a></tt> </TD><TD> Output </TD><TD> Hessian matrix </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-g</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="log.html"> nm.log</a></tt> </TD><TD> Output </TD><TD> Log file </TD></TR>
-</TABLE>
-<P>
-<H3>Other options</H3>
-<TABLE BORDER=1 CELLSPACING=0 CELLPADDING=2>
-<TR><TH>option</TH><TH>type</TH><TH>default</TH><TH>description</TH></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-[no]h</tt></b> </TD><TD ALIGN=RIGHT> bool </TD><TD ALIGN=RIGHT> <tt> no</tt> </TD><TD> Print help info and quit </TD></TD>
-<TR><TD ALIGN=RIGHT> <b><tt>-[no]X</tt></b> </TD><TD ALIGN=RIGHT> bool </TD><TD ALIGN=RIGHT> <tt> no</tt> </TD><TD> Use dialog box GUI to edit command line options </TD></TD>
-<TR><TD ALIGN=RIGHT> <b><tt>-nice</tt></b> </TD><TD ALIGN=RIGHT> int </TD><TD ALIGN=RIGHT> <tt>19</tt> </TD><TD> Set the nicelevel </TD></TD>
-<TR><TD ALIGN=RIGHT> <b><tt>-np</tt></b> </TD><TD ALIGN=RIGHT> int </TD><TD ALIGN=RIGHT> <tt>1</tt> </TD><TD> Number of nodes, must be the same as used for <a href="grompp.html">grompp</a> </TD></TD>
-<TR><TD ALIGN=RIGHT> <b><tt>-[no]v</tt></b> </TD><TD ALIGN=RIGHT> bool </TD><TD ALIGN=RIGHT> <tt> no</tt> </TD><TD> Verbose mode </TD></TD>
-<TR><TD ALIGN=RIGHT> <b><tt>-[no]compact</tt></b> </TD><TD ALIGN=RIGHT> bool </TD><TD ALIGN=RIGHT> <tt> yes</tt> </TD><TD> Write a compact log file </TD></TD>
-</TABLE>
-<P>
-<hr>
-<div ALIGN=RIGHT>
-<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
-</div>
-</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<H3>Description</H3>
Files with the out file extension contain generic output. As it is not possible
to categorise all data file formats, GROMACS has a generic file format called
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<H3>Description</H3>
Files with the <a href="pdb.html">.pdb</a> extension are molecular
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</body>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>pdb2gmx</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>protonate</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<H3>Description</H3>
The rtp file extension stands for residue toplogy.
Such a file is needed by <a href="pdb2gmx.html">pdb2gmx</a>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<H3>Description</H3>
We use <b>LaTeX</b> for <i>document</i> processing.
Although the input is not so
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<H3>Description</H3>
The top file extension stands for topology. It is an ascii file which is
read by <a href="grompp.html">grompp</a> which processes it
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<H3>Description</H3>
The tpa file extension stands for binary run input file. This file contains
the starting structure of your simulation, The molecular topology and
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<h3>Description</h3>
The tpb file extension stands for binary run input file. This file contains
the starting structure of your simulation, The molecular topology and
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
</body>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>tpbconv</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<h3>Description</h3>
The tpr file extension stands for portable binary run input file. This file
contains the starting structure of your simulation, the molecular topology
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<h3>Description</h3>
Files with the trj file extension contain the trajectory of a simulation.
In this file all the coordinates, velocities, forces and energies are
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</body>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>trjcat</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>trjconv</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>trjorder</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<h3>Description</h3>
Files with the trr file extension contain the trajectory of a simulation.
In this file all the coordinates, velocities, forces and energies are
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
+
</div>
</body>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>wheel</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>x2top</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
+++ /dev/null
-<HTML>
-<HEAD>
-<TITLE>xmdrun</TITLE>
-<LINK rel=stylesheet href="style.css" type="text/css">
-<BODY text="#000000" bgcolor="#FFFFFF" link="#0000FF" vlink="#990000" alink="#FF0000">
-<TABLE WIDTH="98%" NOBORDER >
-<TR><TD WIDTH=300>
-<TABLE WIDTH=300 NOBORDER>
-<TD WIDTH=116>
-<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
-<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>xmdrun</h2><br><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.0<br>
-Tue 24 Jul 2001</B></td></tr></TABLE>
-<HR>
-<H3>Description</H3>
-<p>
-xmdrun is the experimental MD program. New features are tested in this
-program before being implemented in the default <a href="mdrun.html">mdrun</a>. Currently under
-investigation are: polarizibility, glass simulations,
-Free energy perturbation, X-Ray bombardments
-and parallel independent simulations.It reads the run input file (<tt>-s</tt>) and distributes the
-topology over nodes if needed. The coordinates are passed
-around, so that computations can begin.
-First a neighborlist is made, then the forces are computed.
-The forces are globally summed, and the velocities and
-positions are updated. If necessary shake is performed to constrain
-bond lengths and/or bond angles.
-Temperature and Pressure can be controlled using weak coupling to a
-bath.<p>
-<a href="mdrun.html">mdrun</a> produces at least three output file, plus one log file
-(<tt>-g</tt>) per node.
-The trajectory file (<tt>-o</tt>), contains coordinates, velocities and
-optionally forces.
-The structure file (<tt>-c</tt>) contains the coordinates and
-velocities of the last step.
-The energy file (<tt>-e</tt>) contains energies, the temperature,
-pressure, etc, a lot of these things are also printed in the log file
-of node 0.
-Optionally coordinates can be written to a compressed trajectory file
-(<tt>-x</tt>).<p>
-When running in parallel with PVM or an old version of MPI the
-<tt>-np</tt> option must be given to indicate the number of
-nodes.<p>
-The option <tt>-dgdl</tt> is only used when free energy perturbation is
-turned on.<p>
-With <tt>-rerun</tt> an input trajectory can be given for which
-forces and energies will be (re)calculated. Neighbor searching will be
-performed for every frame, unless <tt>nstlist</tt> is zero
-(see the <tt>.<a href="mdp.html">mdp</a></tt> file).<p>
-ED (essential dynamics) sampling is switched on by using the <tt>-ei</tt>
-flag followed by an <tt>.<a href="edi.html">edi</a></tt> file.
-The <tt>.<a href="edi.html">edi</a></tt> file can be produced using options in the essdyn
-menu of the WHAT IF program. <a href="mdrun.html">mdrun</a> produces a <tt>.<a href="edo.html">edo</a></tt> file that
-contains projections of positions, velocities and forces onto selected
-eigenvectors.<p>
-The -table option can be used to pass <a href="mdrun.html">mdrun</a> a formatted table with
-user-defined potential functions. The file is read from either the
-current directory or from the GMXLIB directory. A number of preformatted
-tables are presented in the GMXLIB dir, for 6-8, 6-9, 6-10, 6-11, 6-12
-Lennard Jones potentials with normal Coulomb.<p>
-The options <tt>-pi</tt>, <tt>-po</tt>, <tt>-pd</tt>, <tt>-pn</tt> are used
-for potential of mean force calculations and umbrella sampling.
-See manual.<p>
-When <a href="mdrun.html">mdrun</a> receives a TERM signal, it will set nsteps to the current
-step plus one. When <a href="mdrun.html">mdrun</a> receives a USR1 signal, it will set nsteps
-to the next multiple of nstxout after the current step.
-In both cases all the usual output will be written to file.
-When running with MPI, a signal to one of the <a href="mdrun.html">mdrun</a> processes
-is sufficient, this signal should not be sent to mpirun or
-the <a href="mdrun.html">mdrun</a> process that is the parent of the others.
-<P>
-<H3>Files</H3>
-<TABLE BORDER=1 CELLSPACING=0 CELLPADDING=2>
-<TR><TH>option</TH><TH>filename</TH><TH>type</TH><TH>description</TH></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-s</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="files.html"> topol.tpr</a></tt> </TD><TD> Input </TD><TD> Generic run input: <a href="tpr.html">tpr</a> <a href="tpb.html">tpb</a> <a href="tpa.html">tpa</a> </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-o</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="files.html"> traj.trr</a></tt> </TD><TD> Output </TD><TD> Full precision trajectory: <a href="trr.html">trr</a> <a href="trj.html">trj</a> </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-x</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="xtc.html"> traj.xtc</a></tt> </TD><TD> Output, Opt. </TD><TD> Compressed trajectory (portable xdr format) </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-c</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="files.html"> confout.gro</a></tt> </TD><TD> Output </TD><TD> Generic structure: <a href="gro.html">gro</a> <a href="g96.html">g96</a> <a href="pdb.html">pdb</a> </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-e</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="files.html"> ener.edr</a></tt> </TD><TD> Output </TD><TD> Generic energy: <a href="edr.html">edr</a> <a href="ene.html">ene</a> </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-g</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="log.html"> md.log</a></tt> </TD><TD> Output </TD><TD> Log file </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-dgdl</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="xvg.html"> dgdl.xvg</a></tt> </TD><TD> Output, Opt. </TD><TD> xvgr/xmgr file </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-table</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="xvg.html"> table.xvg</a></tt> </TD><TD> Input, Opt. </TD><TD> xvgr/xmgr file </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-rerun</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="files.html"> rerun.xtc</a></tt> </TD><TD> Input, Opt. </TD><TD> Generic trajectory: <a href="xtc.html">xtc</a> <a href="trr.html">trr</a> <a href="trj.html">trj</a> <a href="gro.html">gro</a> <a href="g96.html">g96</a> <a href="pdb.html">pdb</a> </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-ei</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="edi.html"> sam.edi</a></tt> </TD><TD> Input, Opt. </TD><TD> ED sampling input </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-eo</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="edo.html"> sam.edo</a></tt> </TD><TD> Output, Opt. </TD><TD> ED sampling output </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-j</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="gct.html"> wham.gct</a></tt> </TD><TD> Input, Opt. </TD><TD> General coupling stuff </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-jo</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="gct.html"> bam.gct</a></tt> </TD><TD> Input, Opt. </TD><TD> General coupling stuff </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-ffout</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="xvg.html"> gct.xvg</a></tt> </TD><TD> Output, Opt. </TD><TD> xvgr/xmgr file </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-devout</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="xvg.html">deviatie.xvg</a></tt> </TD><TD> Output, Opt. </TD><TD> xvgr/xmgr file </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-runav</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="xvg.html"> runaver.xvg</a></tt> </TD><TD> Output, Opt. </TD><TD> xvgr/xmgr file </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-pi</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="ppa.html"> pull.ppa</a></tt> </TD><TD> Input, Opt. </TD><TD> Pull parameters </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-po</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="ppa.html"> pullout.ppa</a></tt> </TD><TD> Output, Opt. </TD><TD> Pull parameters </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-pd</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="pdo.html"> pull.pdo</a></tt> </TD><TD> Output, Opt. </TD><TD> Pull data output </TD></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-pn</tt></b> </TD><TD ALIGN=RIGHT> <tt><a href="ndx.html"> pull.ndx</a></tt> </TD><TD> Input, Opt. </TD><TD> Index file </TD></TR>
-</TABLE>
-<P>
-<H3>Other options</H3>
-<TABLE BORDER=1 CELLSPACING=0 CELLPADDING=2>
-<TR><TH>option</TH><TH>type</TH><TH>default</TH><TH>description</TH></TR>
-<TR><TD ALIGN=RIGHT> <b><tt>-[no]h</tt></b> </TD><TD ALIGN=RIGHT> bool </TD><TD ALIGN=RIGHT> <tt> no</tt> </TD><TD> Print help info and quit </TD></TD>
-<TR><TD ALIGN=RIGHT> <b><tt>-[no]X</tt></b> </TD><TD ALIGN=RIGHT> bool </TD><TD ALIGN=RIGHT> <tt> no</tt> </TD><TD> Use dialog box GUI to edit command line options </TD></TD>
-<TR><TD ALIGN=RIGHT> <b><tt>-nice</tt></b> </TD><TD ALIGN=RIGHT> int </TD><TD ALIGN=RIGHT> <tt>19</tt> </TD><TD> Set the nicelevel </TD></TD>
-<TR><TD ALIGN=RIGHT> <b><tt>-deffnm</tt></b> </TD><TD ALIGN=RIGHT> string </TD><TD ALIGN=RIGHT> <tt></tt> </TD><TD> Set the default filename for all file options </TD></TD>
-<TR><TD ALIGN=RIGHT> <b><tt>-np</tt></b> </TD><TD ALIGN=RIGHT> int </TD><TD ALIGN=RIGHT> <tt>1</tt> </TD><TD> Number of nodes, must be the same as used for <a href="grompp.html">grompp</a> </TD></TD>
-<TR><TD ALIGN=RIGHT> <b><tt>-[no]v</tt></b> </TD><TD ALIGN=RIGHT> bool </TD><TD ALIGN=RIGHT> <tt> no</tt> </TD><TD> Be loud and noisy </TD></TD>
-<TR><TD ALIGN=RIGHT> <b><tt>-[no]compact</tt></b> </TD><TD ALIGN=RIGHT> bool </TD><TD ALIGN=RIGHT> <tt> yes</tt> </TD><TD> Write a compact log file </TD></TD>
-<TR><TD ALIGN=RIGHT> <b><tt>-[no]multi</tt></b> </TD><TD ALIGN=RIGHT> bool </TD><TD ALIGN=RIGHT> <tt> no</tt> </TD><TD> Do multiple simulations in parallel (only with -np > 1) </TD></TD>
-<TR><TD ALIGN=RIGHT> <b><tt>-[no]glas</tt></b> </TD><TD ALIGN=RIGHT> bool </TD><TD ALIGN=RIGHT> <tt> no</tt> </TD><TD> Do glass simulation with special long range corrections </TD></TD>
-<TR><TD ALIGN=RIGHT> <b><tt>-[no]ionize</tt></b> </TD><TD ALIGN=RIGHT> bool </TD><TD ALIGN=RIGHT> <tt> no</tt> </TD><TD> Do a simulation including the effect of an X-Ray bombardment on your system </TD></TD>
-</TABLE>
-<P>
-<hr>
-<div ALIGN=RIGHT>
-<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
-</div>
-</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<H3>Description</H3>
The GROMACS xpm file format is compatible with the XPixMap format
and is used for storing matrix data.
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>xpm2ps</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<TD WIDTH=116>
<a href="http://www.gromacs.org/"><img SRC="../images/gmxlogo_small.jpg"BORDER=0 height=133 width=116></a></td>
<td ALIGN=LEFT VALIGN=TOP WIDTH=280><br><h2>xrama</h2><font size=-1><A HREF="../online.html">Main Table of Contents</A></font><br><br></td>
-</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1.beta_20020215<br>
-Wed 27 Feb 2002</B></td></tr></TABLE>
+</TABLE></TD><TD WIDTH="*" ALIGN=RIGHT VALIGN=BOTTOM><p><B>VERSION 3.1<br>
+Thu 28 Feb 2002</B></td></tr></TABLE>
<HR>
<H3>Description</H3>
<p>
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</BODY>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<H3>Description</H3>
The xtc format is a <b>portable</b> format for trajectories.
It uses the <i>xdr</i> routines for writing and reading
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
<CENTER><TABLE BORDER=0 CELLSPACING=0 CELLPADDING=0 COLS=2 WIDTH="98%">
<TR>
<TD><font size=-1><A HREF="../online.html">Main Table of Contents</A></font></TD>
-<TD ALIGN=RIGHT><B>VERSION 3.0</B></TR>
+<TD ALIGN=RIGHT><B>VERSION 3.1</B></TR>
<TR><TD><font size=-1><A HREF="http://www.gromacs.org">GROMACS homepage</A></font></TD>
-<TD ALIGN=RIGHT><B>Tue 15 May 2001</B></TR></TABLE></CENTER><HR>
+<TD ALIGN=RIGHT><B>Wed 27 Feb 2002</B></TR></TABLE></CENTER><HR>
<H3>Description</H3>
Almost all output from GROMACS analysis tools is ready as input for
Grace, formerly known as Xmgr. We use Grace, because it is very flexible, and it is also
<hr>
<div ALIGN=RIGHT>
<font size="-1"><a href="http://www.gromacs.org">http://www.gromacs.org</a></font><br>
-<font size="-1"><a href="mailto:gromacs@gromacs.org">gromacs@gromacs.org</a></font><br>
</div>
</body>
* but make sure we use the result so it is not optimized away.
* We use the oppurtunity to set the control register to non-java mode.
*/
-static void check_altivec(void)
-{
-#ifdef __VEC__
- vector unsigned short vsr1,vsr2;
- vsr1=vec_mfvscr();
- vsr2=(vector unsigned short)vec_sl(vec_splat_u32(1),vec_splat_u32(16));
- vsr1=vec_or(vsr1,vsr2);
- vec_mtvscr(vsr1);
-#endif
-}
+void check_altivec(void);
+
static int detect_altivec(FILE *log)
{
/* if we got here, its ppc! */
cpuflags |= PPC_CPU;
-#ifdef __VEC__
if(log)
fprintf(log,"\nTesting PPC Altivec support...\n");
success=1;
signal(SIGILL,sigill_handler);
setjmp(mainloop); /* return to this point if we get SIGILL */
- if(success)
- check_altivec();
-
if(success) {
+ check_altivec();
+
cpuflags |= PPC_ALTIVEC_SUPPORT;
if(log)
fprintf(log,"CPU supports Altivec.\n"
if(log)
fprintf(log,"No Altivec support found.\n");
}
-#endif
+
return cpuflags;
}
#endif /* PPC_ALTIVEC */
int detect_cpu(FILE *log)
{
int cpuflags=0;
-
+
#ifdef USE_PPC_ALTIVEC
cpuflags=detect_altivec(log);
#elif (defined USE_X86_SSE_AND_3DNOW || defined USE_X86_SSE2)
#include <ppc_altivec.h>
#include<stdio.h>
+
+
+void check_altivec(void)
+{
+ vector unsigned short vsr1,vsr2;
+ vsr1=vec_mfvscr();
+ vsr2=(vector unsigned short)vec_sl(vec_splat_u32(1),vec_splat_u32(16));
+ vsr1=vec_or(vsr1,vsr2);
+ vec_mtvscr(vsr1);
+}
+
+
void inl0100_altivec(
int nri,
int iinr[],
fprintf(out,"<hr>\n<div ALIGN=RIGHT>\n");
fprintf(out,"<font size=\"-1\"><a href=\"http://www.gromacs.org\">"
"http://www.gromacs.org</a></font><br>\n");
- fprintf(out,"<font size=\"-1\"><a href=\"mailto:gromacs@gromacs.org\">"
- "gromacs@gromacs.org</a></font><br>\n");
fprintf(out,"</div>\n");
fprintf(out,"</BODY>\n");
}
splittop.c tables.c tgroup.c \
update.c vcm.c wnblist.c \
poisson.h splittop.h wnblist.h \
- pull-internal.h
+ pull_internal.h
EXTRA_libmd@LIBSUFFIX@_la_SOURCES = \
csettle.c clincs.c \