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-<TITLE>GROMACS 4.5 Online Reference </TITLE>
+<TITLE>GROMACS 4.6 Online Reference </TITLE>
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<h2>
-GROMACS 4.5<br>
+GROMACS 4.6<br>
Online Reference</h2>
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</TABLE></TD>
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-<B>VERSION 4.5<br>
-Thu 26 Aug 2010</B></td>
+<B>VERSION 4.6<br>
+Sat 19 Jan 2013</B></td>
</tr>
</table>
<multicol cols=5>
<A HREF="online/options.html">Options</a>
<br>
-<br><a href=online/demux.pl.html>demux.pl</a>
<br><a href=online/do_dssp.html>do_dssp</a>
<br><a href=online/editconf.html>editconf</a>
<br><a href=online/eneconv.html>eneconv</a>
<br><a href=online/g_current.html>g_current</a>
<br><a href=online/g_density.html>g_density</a>
<br><a href=online/g_densmap.html>g_densmap</a>
+<br><a href=online/g_densorder.html>g_densorder</a>
<br><a href=online/g_dielectric.html>g_dielectric</a>
+<br><a href=online/g_dih.html>g_dih</a>
<br><a href=online/g_dipoles.html>g_dipoles</a>
<br><a href=online/g_disre.html>g_disre</a>
<br><a href=online/g_dist.html>g_dist</a>
+<br><a href=online/g_dos.html>g_dos</a>
+<br><a href=online/g_dyecoupl.html>g_dyecoupl</a>
<br><a href=online/g_dyndom.html>g_dyndom</a>
+<br><a href=online/genbox.html>genbox</a>
+<br><a href=online/genconf.html>genconf</a>
<br><a href=online/g_enemat.html>g_enemat</a>
<br><a href=online/g_energy.html>g_energy</a>
+<br><a href=online/genion.html>genion</a>
+<br><a href=online/genrestr.html>genrestr</a>
<br><a href=online/g_filter.html>g_filter</a>
<br><a href=online/g_gyrate.html>g_gyrate</a>
<br><a href=online/g_h2order.html>g_h2order</a>
<br><a href=online/g_hbond.html>g_hbond</a>
<br><a href=online/g_helix.html>g_helix</a>
<br><a href=online/g_helixorient.html>g_helixorient</a>
+<br><a href=online/g_hydorder.html>g_hydorder</a>
+<br><a href=online/g_kinetics.html>g_kinetics</a>
<br><a href=online/g_lie.html>g_lie</a>
<br><a href=online/g_mdmat.html>g_mdmat</a>
<br><a href=online/g_membed.html>g_membed</a>
<br><a href=online/g_mindist.html>g_mindist</a>
<br><a href=online/g_morph.html>g_morph</a>
<br><a href=online/g_msd.html>g_msd</a>
+<br><a href=online/gmxcheck.html>gmxcheck</a>
+<br><a href=online/gmxdump.html>gmxdump</a>
<br><a href=online/g_nmeig.html>g_nmeig</a>
<br><a href=online/g_nmens.html>g_nmens</a>
<br><a href=online/g_nmtraj.html>g_nmtraj</a>
+<br><a href=online/g_options.html>g_options</a>
<br><a href=online/g_order.html>g_order</a>
+<br><a href=online/g_pme_error.html>g_pme_error</a>
<br><a href=online/g_polystat.html>g_polystat</a>
<br><a href=online/g_potential.html>g_potential</a>
<br><a href=online/g_principal.html>g_principal</a>
<br><a href=online/g_rms.html>g_rms</a>
<br><a href=online/g_rmsdist.html>g_rmsdist</a>
<br><a href=online/g_rmsf.html>g_rmsf</a>
+<br><a href=online/grompp.html>grompp</a>
<br><a href=online/g_rotacf.html>g_rotacf</a>
<br><a href=online/g_rotmat.html>g_rotmat</a>
<br><a href=online/g_saltbr.html>g_saltbr</a>
+<br><a href=online/g_sans.html>g_sans</a>
<br><a href=online/g_sas.html>g_sas</a>
<br><a href=online/g_select.html>g_select</a>
<br><a href=online/g_sgangle.html>g_sgangle</a>
<br><a href=online/g_wham.html>g_wham</a>
<br><a href=online/g_wheel.html>g_wheel</a>
<br><a href=online/g_x2top.html>g_x2top</a>
-<br><a href=online/g_xrama.html>g_xrama</a>
-<br><a href=online/genbox.html>genbox</a>
-<br><a href=online/genconf.html>genconf</a>
-<br><a href=online/genion.html>genion</a>
-<br><a href=online/genrestr.html>genrestr</a>
-<br><a href=online/gmxcheck.html>gmxcheck</a>
-<br><a href=online/gmxdump.html>gmxdump</a>
-<br><a href=online/grompp.html>grompp</a>
<br><a href=online/make_edi.html>make_edi</a>
<br><a href=online/make_ndx.html>make_ndx</a>
<br><a href=online/mdrun.html>mdrun</a>
<br><a href=online/mk_angndx.html>mk_angndx</a>
-<br><a href=online/ngmx.html>ngmx</a>
<br><a href=online/pdb2gmx.html>pdb2gmx</a>
<br><a href=online/tpbconv.html>tpbconv</a>
<br><a href=online/trjcat.html>trjcat</a>
<br><a href=online/trjconv.html>trjconv</a>
<br><a href=online/trjorder.html>trjorder</a>
-<br><a href=online/xplor2gmx.pl.html>xplor2gmx.pl</a>
<br><a href=online/xpm2ps.html>xpm2ps</a>
</multicol>
</TD>
<A HREF="#HNR11">Structural properties</A><br>
<A HREF="#HNR12">Kinetic properties</A><br>
<A HREF="#HNR13">Electrostatic properties</A><br>
-<A HREF="#HNR14">Protein specific analysis</A><br>
+<A HREF="#HNR14">Protein-specific analysis</A><br>
<A HREF="#HNR15">Interfaces</A><br>
<A HREF="#HNR16">Covariance analysis</A><br>
<A HREF="#HNR17">Normal modes</A><br>
<TABLE CELLSPACING=1>
<TR><TD>
<TR><TD COLSPAN=2><b>Generating topologies and coordinates</b>
-<TR><TD><A HREF="online/pdb2gmx.html">pdb2gmx</A></TD><TD>converts pdb files to topology and coordinate files</TD>
-<TR><TD><A HREF="online/g_x2top.html">g_x2top</A></TD><TD>generates a primitive topology from coordinates </TD>
<TR><TD><A HREF="online/editconf.html">editconf</A></TD><TD>edits the box and writes subgroups </TD>
+<TR><TD><A HREF="online/g_protonate.html">g_protonate</A></TD><TD>protonates structures</TD>
+<TR><TD><A HREF="online/g_x2top.html">g_x2top</A></TD><TD>generates a primitive topology from coordinates </TD>
<TR><TD><A HREF="online/genbox.html">genbox</A></TD><TD>solvates a system</TD>
-<TR><TD><A HREF="online/genion.html">genion</A></TD><TD>generates mono atomic ions on energetically favorable positions</TD>
<TR><TD><A HREF="online/genconf.html">genconf</A></TD><TD>multiplies a conformation in 'random' orientations</TD>
+<TR><TD><A HREF="online/genion.html">genion</A></TD><TD>generates mono atomic ions on energetically favorable positions</TD>
<TR><TD><A HREF="online/genrestr.html">genrestr</A></TD><TD>generates position restraints or distance restraints for index groups</TD>
-<TR><TD><A HREF="online/g_protonate.html">g_protonate</A></TD><TD>protonates structures</TD>
+<TR><TD><A HREF="online/pdb2gmx.html">pdb2gmx</A></TD><TD>converts coordinate files to topology and FF-compliant coordinate files</TD>
</TABLE>
<A NAME="HNR2">
<TR><TD>
<TR><TD COLSPAN=2><b>Running a simulation</b>
<TR><TD><A HREF="online/grompp.html">grompp</A></TD><TD>makes a run input file</TD>
-<TR><TD><A HREF="online/tpbconv.html">tpbconv</A></TD><TD>makes a run input file for restarting a crashed run</TD>
<TR><TD><A HREF="online/mdrun.html">mdrun</A></TD><TD>performs a simulation, do a normal mode analysis or an energy minimization</TD>
+<TR><TD><A HREF="online/tpbconv.html">tpbconv</A></TD><TD>makes a run input file for restarting a crashed run</TD>
</TABLE>
<A NAME="HNR3">
<TABLE CELLSPACING=1>
<TR><TD>
<TR><TD COLSPAN=2><b>Viewing trajectories</b>
-<TR><TD><A HREF="online/ngmx.html">ngmx</A></TD><TD>displays a trajectory</TD>
-<TR><TD><A HREF="online/g_highway.html">g_highway</A></TD><TD>X Window System gadget for highway simulations</TD>
<TR><TD><A HREF="online/g_nmtraj.html">g_nmtraj</A></TD><TD>generate a virtual trajectory from an eigenvector</TD>
+<TR><TD><A HREF="online/ngmx.html">ngmx</A></TD><TD>displays a trajectory</TD>
</TABLE>
<A NAME="HNR4">
<TABLE CELLSPACING=1>
<TR><TD>
<TR><TD COLSPAN=2><b>Processing energies</b>
-<TR><TD><A HREF="online/g_energy.html">g_energy</A></TD><TD>writes energies to xvg files and displays averages</TD>
<TR><TD><A HREF="online/g_enemat.html">g_enemat</A></TD><TD>extracts an energy matrix from an energy file</TD>
+<TR><TD><A HREF="online/g_energy.html">g_energy</A></TD><TD>writes energies to xvg files and displays averages</TD>
<TR><TD><A HREF="online/mdrun.html">mdrun</A></TD><TD>with -rerun (re)calculates energies for trajectory frames</TD>
</TABLE>
<TR><TD>
<TR><TD COLSPAN=2><b>Converting files</b>
<TR><TD><A HREF="online/editconf.html">editconf</A></TD><TD>converts and manipulates structure files</TD>
-<TR><TD><A HREF="online/trjconv.html">trjconv</A></TD><TD>converts and manipulates trajectory files</TD>
-<TR><TD><A HREF="online/trjcat.html">trjcat</A></TD><TD>concatenates trajectory files</TD>
<TR><TD><A HREF="online/eneconv.html">eneconv</A></TD><TD>converts energy files</TD>
-<TR><TD><A HREF="online/xpm2ps.html">xpm2ps</A></TD><TD>converts XPM matrices to encapsulated postscript (or XPM)</TD>
<TR><TD><A HREF="online/g_sigeps.html">g_sigeps</A></TD><TD>convert c6/12 or c6/cn combinations to and from sigma/epsilon</TD>
+<TR><TD><A HREF="online/trjcat.html">trjcat</A></TD><TD>concatenates trajectory files</TD>
+<TR><TD><A HREF="online/trjconv.html">trjconv</A></TD><TD>converts and manipulates trajectory files</TD>
+<TR><TD><A HREF="online/xpm2ps.html">xpm2ps</A></TD><TD>converts XPM matrices to encapsulated postscript (or XPM)</TD>
</TABLE>
<A NAME="HNR6">
<TABLE CELLSPACING=1>
<TR><TD>
<TR><TD COLSPAN=2><b>Tools</b>
-<TR><TD><A HREF="online/make_ndx.html">make_ndx</A></TD><TD>makes index files</TD>
-<TR><TD><A HREF="online/mk_angndx.html">mk_angndx</A></TD><TD>generates index files for g_angle</TD>
-<TR><TD><A HREF="online/gmxcheck.html">gmxcheck</A></TD><TD>checks and compares files</TD>
-<TR><TD><A HREF="online/gmxdump.html">gmxdump</A></TD><TD>makes binary files human readable</TD>
-<TR><TD><A HREF="online/g_traj.html">g_traj</A></TD><TD>plots x, v and f of selected atoms/groups (and more) from a trajectory</TD>
<TR><TD><A HREF="online/g_analyze.html">g_analyze</A></TD><TD>analyzes data sets</TD>
-<TR><TD><A HREF="online/trjorder.html">trjorder</A></TD><TD>orders molecules according to their distance to a group</TD>
+<TR><TD><A HREF="online/g_dyndom.html">g_dyndom</A></TD><TD>interpolate and extrapolate structure rotations</TD>
<TR><TD><A HREF="online/g_filter.html">g_filter</A></TD><TD>frequency filters trajectories, useful for making smooth movies</TD>
<TR><TD><A HREF="online/g_lie.html">g_lie</A></TD><TD>free energy estimate from linear combinations</TD>
-<TR><TD><A HREF="online/g_dyndom.html">g_dyndom</A></TD><TD>interpolate and extrapolate structure rotations</TD>
<TR><TD><A HREF="online/g_morph.html">g_morph</A></TD><TD>linear interpolation of conformations </TD>
-<TR><TD><A HREF="online/g_wham.html">g_wham</A></TD><TD>weighted histogram analysis after umbrella sampling</TD>
-<TR><TD><A HREF="online/xpm2ps.html">xpm2ps</A></TD><TD>convert XPM (XPixelMap) file to postscript</TD>
+<TR><TD><A HREF="online/g_pme_error.html">g_pme_error</A></TD><TD>estimates the error of using PME with a given input file</TD>
+<TR><TD><A HREF="online/g_select.html">g_select</A></TD><TD>selects groups of atoms based on flexible textual selections</TD>
<TR><TD><A HREF="online/g_sham.html">g_sham</A></TD><TD>read/write xmgr and xvgr data sets</TD>
<TR><TD><A HREF="online/g_spatial.html">g_spatial</A></TD><TD>calculates the spatial distribution function</TD>
-<TR><TD><A HREF="online/g_select.html">g_select</A></TD><TD>selects groups of atoms based on flexible textual selections</TD>
+<TR><TD><A HREF="online/g_traj.html">g_traj</A></TD><TD>plots x, v and f of selected atoms/groups (and more) from a trajectory</TD>
<TR><TD><A HREF="online/g_tune_pme.html">g_tune_pme</A></TD><TD>time mdrun as a function of PME nodes to optimize settings</TD>
+<TR><TD><A HREF="online/g_wham.html">g_wham</A></TD><TD>weighted histogram analysis after umbrella sampling</TD>
+<TR><TD><A HREF="online/gmxcheck.html">gmxcheck</A></TD><TD>checks and compares files</TD>
+<TR><TD><A HREF="online/gmxdump.html">gmxdump</A></TD><TD>makes binary files human readable</TD>
+<TR><TD><A HREF="online/make_ndx.html">make_ndx</A></TD><TD>makes index files</TD>
+<TR><TD><A HREF="online/mk_angndx.html">mk_angndx</A></TD><TD>generates index files for g_angle</TD>
+<TR><TD><A HREF="online/trjorder.html">trjorder</A></TD><TD>orders molecules according to their distance to a group</TD>
+<TR><TD><A HREF="online/xpm2ps.html">xpm2ps</A></TD><TD>convert XPM (XPixelMap) file to postscript</TD>
</TABLE>
<A NAME="HNR7">
<TABLE CELLSPACING=1>
<TR><TD>
<TR><TD COLSPAN=2><b>Distances between structures</b>
-<TR><TD><A HREF="online/g_rms.html">g_rms</A></TD><TD>calculates rmsd's with a reference structure and rmsd matrices</TD>
-<TR><TD><A HREF="online/g_confrms.html">g_confrms</A></TD><TD>fits two structures and calculates the rmsd </TD>
<TR><TD><A HREF="online/g_cluster.html">g_cluster</A></TD><TD>clusters structures</TD>
+<TR><TD><A HREF="online/g_confrms.html">g_confrms</A></TD><TD>fits two structures and calculates the rmsd </TD>
+<TR><TD><A HREF="online/g_rms.html">g_rms</A></TD><TD>calculates rmsd's with a reference structure and rmsd matrices</TD>
<TR><TD><A HREF="online/g_rmsf.html">g_rmsf</A></TD><TD>calculates atomic fluctuations</TD>
</TABLE>
<TABLE CELLSPACING=1>
<TR><TD>
<TR><TD COLSPAN=2><b>Distances in structures over time</b>
-<TR><TD><A HREF="online/g_mindist.html">g_mindist</A></TD><TD>calculates the minimum distance between two groups</TD>
-<TR><TD><A HREF="online/g_dist.html">g_dist</A></TD><TD>calculates the distances between the centers of mass of two groups</TD>
<TR><TD><A HREF="online/g_bond.html">g_bond</A></TD><TD>calculates distances between atoms</TD>
+<TR><TD><A HREF="online/g_dist.html">g_dist</A></TD><TD>calculates the distances between the centers of mass of two groups</TD>
+<TR><TD><A HREF="online/g_mindist.html">g_mindist</A></TD><TD>calculates the minimum distance between two groups</TD>
<TR><TD><A HREF="online/g_mdmat.html">g_mdmat</A></TD><TD>calculates residue contact maps</TD>
<TR><TD><A HREF="online/g_polystat.html">g_polystat</A></TD><TD>calculates static properties of polymers</TD>
<TR><TD><A HREF="online/g_rmsdist.html">g_rmsdist</A></TD><TD>calculates atom pair distances averaged with power -2, -3 or -6</TD>
<TABLE CELLSPACING=1>
<TR><TD>
<TR><TD COLSPAN=2><b>Mass distribution properties over time</b>
-<TR><TD><A HREF="online/g_traj.html">g_traj</A></TD><TD>plots x, v, f, box, temperature and rotational energy</TD>
<TR><TD><A HREF="online/g_gyrate.html">g_gyrate</A></TD><TD>calculates the radius of gyration</TD>
<TR><TD><A HREF="online/g_msd.html">g_msd</A></TD><TD>calculates mean square displacements</TD>
<TR><TD><A HREF="online/g_polystat.html">g_polystat</A></TD><TD>calculates static properties of polymers</TD>
-<TR><TD><A HREF="online/g_rotacf.html">g_rotacf</A></TD><TD>calculates the rotational correlation function for molecules</TD>
<TR><TD><A HREF="online/g_rdf.html">g_rdf</A></TD><TD>calculates radial distribution functions</TD>
+<TR><TD><A HREF="online/g_rotacf.html">g_rotacf</A></TD><TD>calculates the rotational correlation function for molecules</TD>
<TR><TD><A HREF="online/g_rotmat.html">g_rotmat</A></TD><TD>plots the rotation matrix for fitting to a reference structure</TD>
+<TR><TD><A HREF="online/g_sans.html">g_sans</A></TD><TD>computes the small angle neutron scattering spectra</TD>
+<TR><TD><A HREF="online/g_traj.html">g_traj</A></TD><TD>plots x, v, f, box, temperature and rotational energy</TD>
<TR><TD><A HREF="online/g_vanhove.html">g_vanhove</A></TD><TD>calculates Van Hove displacement functions</TD>
</TABLE>
<TABLE CELLSPACING=1>
<TR><TD>
<TR><TD COLSPAN=2><b>Analyzing bonded interactions</b>
+<TR><TD><A HREF="online/g_angle.html">g_angle</A></TD><TD>calculates distributions and correlations for angles and dihedrals</TD>
<TR><TD><A HREF="online/g_bond.html">g_bond</A></TD><TD>calculates bond length distributions</TD>
<TR><TD><A HREF="online/mk_angndx.html">mk_angndx</A></TD><TD>generates index files for g_angle</TD>
-<TR><TD><A HREF="online/g_angle.html">g_angle</A></TD><TD>calculates distributions and correlations for angles and dihedrals</TD>
</TABLE>
<A NAME="HNR11">
<TABLE CELLSPACING=1>
<TR><TD>
<TR><TD COLSPAN=2><b>Structural properties</b>
+<TR><TD><A HREF="online/g_anadock.html">g_anadock</A></TD><TD>cluster structures from Autodock runs</TD>
+<TR><TD><A HREF="online/g_bundle.html">g_bundle</A></TD><TD>analyzes bundles of axes, e.g. helices</TD>
+<TR><TD><A HREF="online/g_clustsize.html">g_clustsize</A></TD><TD>calculate size distributions of atomic clusters</TD>
+<TR><TD><A HREF="online/g_disre.html">g_disre</A></TD><TD>analyzes distance restraints</TD>
<TR><TD><A HREF="online/g_hbond.html">g_hbond</A></TD><TD>computes and analyzes hydrogen bonds</TD>
-<TR><TD><A HREF="online/g_saltbr.html">g_saltbr</A></TD><TD>computes salt bridges</TD>
-<TR><TD><A HREF="online/g_sas.html">g_sas</A></TD><TD>computes solvent accessible surface area</TD>
<TR><TD><A HREF="online/g_order.html">g_order</A></TD><TD>computes the order parameter per atom for carbon tails</TD>
<TR><TD><A HREF="online/g_principal.html">g_principal</A></TD><TD>calculates axes of inertia for a group of atoms</TD>
<TR><TD><A HREF="online/g_rdf.html">g_rdf</A></TD><TD>calculates radial distribution functions</TD>
+<TR><TD><A HREF="online/g_saltbr.html">g_saltbr</A></TD><TD>computes salt bridges</TD>
+<TR><TD><A HREF="online/g_sas.html">g_sas</A></TD><TD>computes solvent accessible surface area</TD>
<TR><TD><A HREF="online/g_sgangle.html">g_sgangle</A></TD><TD>computes the angle and distance between two groups</TD>
<TR><TD><A HREF="online/g_sorient.html">g_sorient</A></TD><TD>analyzes solvent orientation around solutes</TD>
<TR><TD><A HREF="online/g_spol.html">g_spol</A></TD><TD>analyzes solvent dipole orientation and polarization around solutes</TD>
-<TR><TD><A HREF="online/g_bundle.html">g_bundle</A></TD><TD>analyzes bundles of axes, e.g. helices</TD>
-<TR><TD><A HREF="online/g_disre.html">g_disre</A></TD><TD>analyzes distance restraints</TD>
-<TR><TD><A HREF="online/g_clustsize.html">g_clustsize</A></TD><TD>calculate size distributions of atomic clusters</TD>
-<TR><TD><A HREF="online/g_anadock.html">g_anadock</A></TD><TD>cluster structures from Autodock runs</TD>
</TABLE>
<A NAME="HNR12">
<TABLE CELLSPACING=1>
<TR><TD>
<TR><TD COLSPAN=2><b>Kinetic properties</b>
-<TR><TD><A HREF="online/g_traj.html">g_traj</A></TD><TD>plots x, v, f, box, temperature and rotational energy</TD>
-<TR><TD><A HREF="online/g_velacc.html">g_velacc</A></TD><TD>calculates velocity autocorrelation functions</TD>
-<TR><TD><A HREF="online/g_tcaf.html">g_tcaf</A></TD><TD>calculates viscosities of liquids</TD>
<TR><TD><A HREF="online/g_bar.html">g_bar</A></TD><TD>calculates free energy difference estimates through Bennett's acceptance ratio</TD>
<TR><TD><A HREF="online/g_current.html">g_current</A></TD><TD>calculate current autocorrelation function of system</TD>
-<TR><TD><A HREF="online/g_vanhove.html">g_vanhove</A></TD><TD>compute Van Hove correlation function</TD>
+<TR><TD><A HREF="online/g_dos.html">g_dos</A></TD><TD>analyzes density of states and properties based on that</TD>
+<TR><TD><A HREF="online/g_dyecoupl.html">g_dyecoupl</A></TD><TD>extracts dye dynamics from trajectories</TD>
+<TR><TD><A HREF="online/g_kinetics.html">g_kinetics</A></TD><TD>analyzes kinetic constants from properties based on the Eyring model</TD>
<TR><TD><A HREF="online/g_principal.html">g_principal</A></TD><TD>calculate principal axes of inertion for a group of atoms</TD>
+<TR><TD><A HREF="online/g_tcaf.html">g_tcaf</A></TD><TD>calculates viscosities of liquids</TD>
+<TR><TD><A HREF="online/g_traj.html">g_traj</A></TD><TD>plots x, v, f, box, temperature and rotational energy</TD>
+<TR><TD><A HREF="online/g_vanhove.html">g_vanhove</A></TD><TD>compute Van Hove correlation function</TD>
+<TR><TD><A HREF="online/g_velacc.html">g_velacc</A></TD><TD>calculates velocity autocorrelation functions</TD>
</TABLE>
<A NAME="HNR13">
<TABLE CELLSPACING=1>
<TR><TD>
<TR><TD COLSPAN=2><b>Electrostatic properties</b>
-<TR><TD><A HREF="online/genion.html">genion</A></TD><TD>generates mono atomic ions on energetically favorable positions</TD>
-<TR><TD><A HREF="online/g_potential.html">g_potential</A></TD><TD>calculates the electrostatic potential across the box</TD>
-<TR><TD><A HREF="online/g_dipoles.html">g_dipoles</A></TD><TD>computes the total dipole plus fluctuations</TD>
-<TR><TD><A HREF="online/g_dielectric.html">g_dielectric</A></TD><TD>calculates frequency dependent dielectric constants</TD>
<TR><TD><A HREF="online/g_current.html">g_current</A></TD><TD>calculates dielectric constants for charged systems</TD>
+<TR><TD><A HREF="online/g_dielectric.html">g_dielectric</A></TD><TD>calculates frequency dependent dielectric constants</TD>
+<TR><TD><A HREF="online/g_dipoles.html">g_dipoles</A></TD><TD>computes the total dipole plus fluctuations</TD>
+<TR><TD><A HREF="online/g_potential.html">g_potential</A></TD><TD>calculates the electrostatic potential across the box</TD>
<TR><TD><A HREF="online/g_spol.html">g_spol</A></TD><TD>analyze dipoles around a solute</TD>
+<TR><TD><A HREF="online/genion.html">genion</A></TD><TD>generates mono atomic ions on energetically favorable positions</TD>
</TABLE>
<A NAME="HNR14">
<TABLE CELLSPACING=1>
<TR><TD>
-<TR><TD COLSPAN=2><b>Protein specific analysis</b>
+<TR><TD COLSPAN=2><b>Protein-specific analysis</b>
<TR><TD><A HREF="online/do_dssp.html">do_dssp</A></TD><TD>assigns secondary structure and calculates solvent accessible surface area</TD>
<TR><TD><A HREF="online/g_chi.html">g_chi</A></TD><TD>calculates everything you want to know about chi and other dihedrals</TD>
<TR><TD><A HREF="online/g_helix.html">g_helix</A></TD><TD>calculates basic properties of alpha helices</TD>
<TR><TD><A HREF="online/g_helixorient.html">g_helixorient</A></TD><TD>calculates local pitch/bending/rotation/orientation inside helices</TD>
<TR><TD><A HREF="online/g_rama.html">g_rama</A></TD><TD>computes Ramachandran plots</TD>
-<TR><TD><A HREF="online/g_xrama.html">g_xrama</A></TD><TD>shows animated Ramachandran plots</TD>
<TR><TD><A HREF="online/g_wheel.html">g_wheel</A></TD><TD>plots helical wheels</TD>
+<TR><TD><A HREF="online/g_xrama.html">g_xrama</A></TD><TD>shows animated Ramachandran plots</TD>
</TABLE>
<A NAME="HNR15">
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<TR><TD>
<TR><TD COLSPAN=2><b>Interfaces</b>
-<TR><TD><A HREF="online/g_potential.html">g_potential</A></TD><TD>calculates the electrostatic potential across the box</TD>
+<TR><TD><A HREF="online/g_bundle.html">g_bundle</A></TD><TD>analyzes bundles of axes, e.g. transmembrane helices</TD>
<TR><TD><A HREF="online/g_density.html">g_density</A></TD><TD>calculates the density of the system</TD>
<TR><TD><A HREF="online/g_densmap.html">g_densmap</A></TD><TD>calculates 2D planar or axial-radial density maps</TD>
-<TR><TD><A HREF="online/g_order.html">g_order</A></TD><TD>computes the order parameter per atom for carbon tails</TD>
+<TR><TD><A HREF="online/g_densorder.html">g_densorder</A></TD><TD>calculate surface fluctuations</TD>
<TR><TD><A HREF="online/g_h2order.html">g_h2order</A></TD><TD>computes the orientation of water molecules</TD>
-<TR><TD><A HREF="online/g_bundle.html">g_bundle</A></TD><TD>analyzes bundles of axes, e.g. transmembrane helices</TD>
+<TR><TD><A HREF="online/g_hydorder.html">g_hydorder</A></TD><TD>computes tetrahedrality parameters around a given atom</TD>
+<TR><TD><A HREF="online/g_order.html">g_order</A></TD><TD>computes the order parameter per atom for carbon tails</TD>
<TR><TD><A HREF="online/g_membed.html">g_membed</A></TD><TD>embeds a protein into a lipid bilayer</TD>
+<TR><TD><A HREF="online/g_potential.html">g_potential</A></TD><TD>calculates the electrostatic potential across the box</TD>
</TABLE>
<A NAME="HNR16">
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<TR><TD>
<TR><TD COLSPAN=2><b>Covariance analysis</b>
-<TR><TD><A HREF="online/g_covar.html">g_covar</A></TD><TD>calculates and diagonalizes the covariance matrix</TD>
<TR><TD><A HREF="online/g_anaeig.html">g_anaeig</A></TD><TD>analyzes the eigenvectors</TD>
+<TR><TD><A HREF="online/g_covar.html">g_covar</A></TD><TD>calculates and diagonalizes the covariance matrix</TD>
<TR><TD><A HREF="online/make_edi.html">make_edi</A></TD><TD>generate input files for essential dynamics sampling</TD>
</TABLE>
<TABLE CELLSPACING=1>
<TR><TD>
<TR><TD COLSPAN=2><b>Normal modes</b>
-<TR><TD><A HREF="online/grompp.html">grompp</A></TD><TD>makes a run input file</TD>
-<TR><TD><A HREF="online/mdrun.html">mdrun</A></TD><TD>finds a potential energy minimum</TD>
-<TR><TD><A HREF="online/mdrun.html">mdrun</A></TD><TD>calculates the Hessian</TD>
+<TR><TD><A HREF="online/g_anaeig.html">g_anaeig</A></TD><TD>analyzes the normal modes</TD>
<TR><TD><A HREF="online/g_nmeig.html">g_nmeig</A></TD><TD>diagonalizes the Hessian </TD>
<TR><TD><A HREF="online/g_nmtraj.html">g_nmtraj</A></TD><TD>generate oscillating trajectory of an eigenmode</TD>
-<TR><TD><A HREF="online/g_anaeig.html">g_anaeig</A></TD><TD>analyzes the normal modes</TD>
<TR><TD><A HREF="online/g_nmens.html">g_nmens</A></TD><TD>generates an ensemble of structures from the normal modes</TD>
+<TR><TD><A HREF="online/grompp.html">grompp</A></TD><TD>makes a run input file</TD>
+<TR><TD><A HREF="online/mdrun.html">mdrun</A></TD><TD>finds a potential energy minimum and calculates the Hessian</TD>
</TABLE>
<p>
<hr>
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff