lindahl [Wed, 28 Apr 2004 16:54:29 +0000 (16:54 +0000)]
Test change to check new repository
lindahl [Fri, 23 Apr 2004 15:48:21 +0000 (15:48 +0000)]
Bumbed beta version
hess [Thu, 22 Apr 2004 15:53:58 +0000 (15:53 +0000)]
added centering in orient_princ which was removed in rev 1.13 which caused incorrect ouput for editconf -princ
hess [Thu, 22 Apr 2004 13:46:51 +0000 (13:46 +0000)]
added fcstep and updated shell stuff
hess [Thu, 22 Apr 2004 10:08:45 +0000 (10:08 +0000)]
flexible constraints now also work when no shells are present; inverted fc_stepsize in both grompp and mdrun; removed annoying fatal error not eough annealing values in grompp with anneal=no and multiple tcoupl groups
hess [Thu, 22 Apr 2004 09:39:27 +0000 (09:39 +0000)]
added info about -multi and NMR refinement to the description of mdrun and added a reference
hess [Wed, 21 Apr 2004 17:01:30 +0000 (17:01 +0000)]
changed ITYPE to RTYPE for fcstep, this caused grompp to round-off fcstep
hess [Wed, 21 Apr 2004 09:11:35 +0000 (09:11 +0000)]
added patching of the tpx file with -multi which was removed in revision 1.30 which made multi runs useless, also fixed the filename patching for non 3-letter extensions
spoel [Tue, 6 Apr 2004 19:32:09 +0000 (19:32 +0000)]
Update
spoel [Tue, 6 Apr 2004 19:30:41 +0000 (19:30 +0000)]
Updated error message
hess [Mon, 5 Apr 2004 14:25:53 +0000 (14:25 +0000)]
fixed incorrect (nan) nrdf count for tcoupl group for comm groups with no degrees of freedom
spoel [Fri, 2 Apr 2004 13:05:16 +0000 (13:05 +0000)]
fixed possible SEGV due to numerical roundoff.
hess [Thu, 1 Apr 2004 09:59:58 +0000 (09:59 +0000)]
fixed a typo
maaren [Sun, 21 Mar 2004 09:56:42 +0000 (09:56 +0000)]
Fixed atomtypes for sttle case
lindahl [Mon, 1 Mar 2004 22:06:04 +0000 (22:06 +0000)]
Fixed opls define
lindahl [Mon, 1 Mar 2004 09:22:58 +0000 (09:22 +0000)]
Fixed all-static configure option - it was always turned on.
lindahl [Sun, 29 Feb 2004 22:09:46 +0000 (22:09 +0000)]
Removed old annealing illustration, it is no longer accurate.
lindahl [Sun, 29 Feb 2004 21:44:05 +0000 (21:44 +0000)]
Changed function call to ed sampling due to make_edi contribution.
lindahl [Sun, 29 Feb 2004 21:43:42 +0000 (21:43 +0000)]
added make_edi to list of programs
lindahl [Sun, 29 Feb 2004 21:42:59 +0000 (21:42 +0000)]
Added parallel stuff to ed sampling, contributed by Oliver Lange and Bert de Groot
lindahl [Sun, 29 Feb 2004 21:42:03 +0000 (21:42 +0000)]
Added changes from the make_edi program contributed by Oliver Lange and Bert de Groot.
lindahl [Sun, 29 Feb 2004 21:40:44 +0000 (21:40 +0000)]
Added make_edi program contributed by Oliver Lange and Bert de Groot.
lindahl [Sun, 29 Feb 2004 20:10:43 +0000 (20:10 +0000)]
Fixed compiler warnings in index.c, and documented new options in mdp_opt.html
lindahl [Sun, 29 Feb 2004 16:57:36 +0000 (16:57 +0000)]
Fixed parsing of multiple annealing groups
lindahl [Sun, 29 Feb 2004 16:55:26 +0000 (16:55 +0000)]
Updated mdp doc, added new annealing selection and lincs_iter
spoel [Wed, 25 Feb 2004 15:24:57 +0000 (15:24 +0000)]
Fixed shift
hess [Wed, 25 Feb 2004 12:31:58 +0000 (12:31 +0000)]
fixed a pbc bug which made it impossible to do umbrella sampling
spoel [Sun, 15 Feb 2004 13:43:22 +0000 (13:43 +0000)]
Fixed typo
lindahl [Tue, 3 Feb 2004 21:54:58 +0000 (21:54 +0000)]
Removed CFLAGS when making mkinl, in case CC is not MPICC.
hess [Mon, 2 Feb 2004 17:13:00 +0000 (17:13 +0000)]
fixed bugs in the error estimate fitting, broke since rev 1.25
lindahl [Sun, 1 Feb 2004 19:17:18 +0000 (19:17 +0000)]
Rearranged code order to avoid an unnecessary copiler warning for gcc-2.96.
lindahl [Sun, 1 Feb 2004 19:14:18 +0000 (19:14 +0000)]
Added FF.dat back to the distribution, since we still need it for
the (now optional) interactive selection of force fields in pdb2gmx.
lindahl [Sun, 1 Feb 2004 19:11:28 +0000 (19:11 +0000)]
Added return 0; statement to all wrapper binaries to avoid warnings.
lindahl [Sun, 1 Feb 2004 18:58:48 +0000 (18:58 +0000)]
Modified SSE code to work around AMD hardware problems. I have removed all
instances of MOVUPS, and replaced it with multiple MOVSS or MOVLPS/MOVHPS
instructions. The new code should not be any slower.
lindahl [Sun, 1 Feb 2004 18:50:18 +0000 (18:50 +0000)]
Bumped version because of SSE fixes for AMD
spoel [Fri, 30 Jan 2004 16:18:31 +0000 (16:18 +0000)]
Updated
lindahl [Tue, 27 Jan 2004 19:03:00 +0000 (19:03 +0000)]
Changed head branch of CVS back to 'beta' designation
hess [Tue, 27 Jan 2004 12:45:44 +0000 (12:45 +0000)]
made the constraint output consistent and fixed a bug in the constraint pull code introduced in rev 1.22
lindahl [Mon, 26 Jan 2004 18:45:38 +0000 (18:45 +0000)]
*** empty log message ***
lindahl [Mon, 26 Jan 2004 18:14:36 +0000 (18:14 +0000)]
Implemented optional manual ff selection
lindahl [Mon, 26 Jan 2004 18:14:19 +0000 (18:14 +0000)]
Added back choose_ff
lindahl [Mon, 26 Jan 2004 18:13:05 +0000 (18:13 +0000)]
Changed comment for ffgmx2
lindahl [Mon, 26 Jan 2004 17:30:41 +0000 (17:30 +0000)]
Added back FF.dat to enable optional interactive selections
lindahl [Mon, 26 Jan 2004 14:06:32 +0000 (14:06 +0000)]
Made grid error message more verbose, and added a separate check to make sure the grid size is really >0.
hess [Mon, 26 Jan 2004 13:02:37 +0000 (13:02 +0000)]
added mass weighting and fixed pbc bug
lindahl [Mon, 26 Jan 2004 11:24:05 +0000 (11:24 +0000)]
Added manuals for new programs
lindahl [Mon, 26 Jan 2004 11:22:05 +0000 (11:22 +0000)]
Added analysis header that used to be generated in src/tools
hess [Mon, 26 Jan 2004 10:53:59 +0000 (10:53 +0000)]
changed the (incorrect) SD Ekin correction by velocity scaling to an Ekin addition
lindahl [Mon, 26 Jan 2004 10:42:07 +0000 (10:42 +0000)]
Added a new analysis program header instead of the one generated in src/tools by a perl script.
lindahl [Mon, 26 Jan 2004 10:41:40 +0000 (10:41 +0000)]
Redhat now uses rpmbuild instead of rpm to build packages.
lindahl [Mon, 26 Jan 2004 10:41:15 +0000 (10:41 +0000)]
Typo in version number; should be 3.2 instead of 3.2.0.
lindahl [Mon, 26 Jan 2004 10:40:19 +0000 (10:40 +0000)]
Removed the header created by the script. There is now a normal analysis
header gmx_ana.h in the standard include directory.
lindahl [Mon, 26 Jan 2004 10:39:35 +0000 (10:39 +0000)]
Removed manpage for obsolete program (part of mdrun now)
lindahl [Mon, 26 Jan 2004 10:36:49 +0000 (10:36 +0000)]
Added the analysis library to the rpm package descriptions
lindahl [Sun, 25 Jan 2004 22:30:05 +0000 (22:30 +0000)]
Changed index.html to online.html to avoid updating all html files...
lindahl [Sun, 25 Jan 2004 22:05:39 +0000 (22:05 +0000)]
Added switch description, and l-bfgs
lindahl [Sun, 25 Jan 2004 21:53:14 +0000 (21:53 +0000)]
Updated documentation stuff for release 3.2
lindahl [Sun, 25 Jan 2004 21:51:38 +0000 (21:51 +0000)]
Updated html manual pages for 3.2
lindahl [Sun, 25 Jan 2004 20:42:32 +0000 (20:42 +0000)]
Updated program list
lindahl [Sun, 25 Jan 2004 20:37:34 +0000 (20:37 +0000)]
Moved the real code of analysis programs to gmx_* and made g_* wrapper binaries, so
we can remove the wrapper scripts that just caused problems.
lindahl [Sun, 25 Jan 2004 18:03:16 +0000 (18:03 +0000)]
Removing scripts, introducing wrapper binaries instead.
lindahl [Sun, 25 Jan 2004 18:00:35 +0000 (18:00 +0000)]
Removed scripts to introduce wrapper binaries
lindahl [Sun, 25 Jan 2004 17:59:04 +0000 (17:59 +0000)]
Removing scripts to introduce wrapper binaries instead.
lindahl [Sun, 25 Jan 2004 17:54:27 +0000 (17:54 +0000)]
Removing scripts and introducing wrapper binaries instead.
lindahl [Sun, 25 Jan 2004 16:07:51 +0000 (16:07 +0000)]
Worked around the Intel compiler being identified as gcc.
lindahl [Sun, 25 Jan 2004 16:06:15 +0000 (16:06 +0000)]
Removed inlining of functions that refer other functions with internal linkage.
lindahl [Sun, 25 Jan 2004 16:05:54 +0000 (16:05 +0000)]
Removed inlining of random functions. The Intel compiler claims that the ANSI
C standard does not allow inlined functions to reference other functions with
internal linkage.
lindahl [Sun, 25 Jan 2004 15:07:25 +0000 (15:07 +0000)]
Added conditional inclusion of config.h
lindahl [Sun, 25 Jan 2004 14:47:47 +0000 (14:47 +0000)]
Changed C++ comments to C-style
lindahl [Sun, 25 Jan 2004 14:46:15 +0000 (14:46 +0000)]
Fixed problem on AIX - even the innerloop building program needs to include config.h to avoid problems due to large file sources.
lindahl [Sun, 25 Jan 2004 14:44:46 +0000 (14:44 +0000)]
Fixed compiler warning due to const char argument pointer
lindahl [Sun, 25 Jan 2004 12:54:46 +0000 (12:54 +0000)]
Added check to make sure shift/switch is not used with Buckingham
lindahl [Sun, 25 Jan 2004 12:25:42 +0000 (12:25 +0000)]
Fixed possible division by zero when debugging Buckingham and setting all b parameters to zedro.
lindahl [Sun, 25 Jan 2004 12:23:39 +0000 (12:23 +0000)]
Removed David's extra inclusion of config.h
lindahl [Sun, 25 Jan 2004 12:22:50 +0000 (12:22 +0000)]
Fixed the problem with Buckingham tables. For some reason the init code
assumed that there were three tables entires for vdw when using Buckingham.
spoel [Fri, 23 Jan 2004 18:37:16 +0000 (18:37 +0000)]
Fixed some typos, and checked that the sutff compiles.
lindahl [Fri, 23 Jan 2004 18:11:01 +0000 (18:11 +0000)]
Fixed inclusion of config.h
lindahl [Fri, 23 Jan 2004 17:59:11 +0000 (17:59 +0000)]
Fixed the config.h inclusion
lindahl [Fri, 23 Jan 2004 17:48:40 +0000 (17:48 +0000)]
Added conditional inclusion of config.h to source files
lindahl [Fri, 23 Jan 2004 17:44:30 +0000 (17:44 +0000)]
Fixed conditional inclusion of config.h in source files
spoel [Fri, 23 Jan 2004 17:29:04 +0000 (17:29 +0000)]
Included config.h
lindahl [Fri, 23 Jan 2004 17:23:13 +0000 (17:23 +0000)]
Added conditional inclusion of config.h to source files.
spoel [Fri, 23 Jan 2004 17:20:30 +0000 (17:20 +0000)]
Included config.h
spoel [Fri, 23 Jan 2004 09:54:08 +0000 (09:54 +0000)]
Changed ff to string
spoel [Thu, 22 Jan 2004 20:47:04 +0000 (20:47 +0000)]
Made xmgrace the default
spoel [Thu, 22 Jan 2004 20:43:47 +0000 (20:43 +0000)]
Added -nxy flags in do_view arguments to xmgrace
lindahl [Thu, 22 Jan 2004 16:29:44 +0000 (16:29 +0000)]
Updated a comment, and changed the random number generator for the gaussian
table back to an integer.
lindahl [Thu, 22 Jan 2004 16:15:09 +0000 (16:15 +0000)]
Modified the gaussian table random numbers to make the lookup data
static. This way we avoid allocating a new lookup table for every
generator we initialize (and we avoid allocating memory that we don't
free, which would be the case if it was initialized by the first call).
hess [Thu, 22 Jan 2004 13:54:06 +0000 (13:54 +0000)]
committed gmx_random.c and .h written by Erik Lindahl; I have added an extremely fast tabulated gaussian random number generator
lindahl [Thu, 22 Jan 2004 12:10:14 +0000 (12:10 +0000)]
Added Michael Shirts long-range dispersion and repulsion corrections that are corrected for switched functions.
Fixed the box mismatch between trajectories and energy files.
Fixed more compile-time warnings.
hess [Thu, 22 Jan 2004 10:24:08 +0000 (10:24 +0000)]
fixed filling of buckingham tables, broke since at least revision 1.16
spoel [Thu, 22 Jan 2004 08:39:30 +0000 (08:39 +0000)]
Fixed files so that they work with TIP4P
spoel [Thu, 22 Jan 2004 08:02:06 +0000 (08:02 +0000)]
Fixed ugly pointer bug in gen_dum.c
spoel [Wed, 21 Jan 2004 19:26:19 +0000 (19:26 +0000)]
Updated
spoel [Wed, 21 Jan 2004 18:57:18 +0000 (18:57 +0000)]
Updated
spoel [Wed, 21 Jan 2004 16:07:23 +0000 (16:07 +0000)]
Updated force field files and pdb2gmx code to make ff selction a command
line switch and to get more flexible water model support into pdb2gmx.
hess [Wed, 21 Jan 2004 15:55:59 +0000 (15:55 +0000)]
added check for the first user table element being zero
lindahl [Tue, 20 Jan 2004 11:28:04 +0000 (11:28 +0000)]
Updated version to 3.2.0.
Fixed compiler warnings.
spoel [Tue, 20 Jan 2004 08:20:07 +0000 (08:20 +0000)]
Added sw.itp
spoel [Tue, 20 Jan 2004 08:18:10 +0000 (08:18 +0000)]
New definition of the SW water model