Szilard Pall [Tue, 3 Aug 2010 11:17:03 +0000 (13:17 +0200)]
Removed gcc 4.1.x check as bug 431 turned out to be in GB
David van der Spoel [Tue, 3 Aug 2010 08:29:42 +0000 (10:29 +0200)]
Fixed bug 487 according to provided patch.
David van der Spoel [Tue, 3 Aug 2010 08:04:28 +0000 (10:04 +0200)]
Fixed documentation text according to bugzilla 486
Erik Lindahl [Mon, 2 Aug 2010 16:40:48 +0000 (18:40 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Mon, 2 Aug 2010 16:40:38 +0000 (18:40 +0200)]
Modified TER record writing behaviour (only add after protein/DNA/RNA/polymers)
Christoph Junghans [Mon, 2 Aug 2010 16:33:29 +0000 (18:33 +0200)]
make GMXRC.{bash,csh,zsh} export PKG_CONFIG_PATH
Christoph Junghans [Mon, 2 Aug 2010 16:27:26 +0000 (18:27 +0200)]
fixed linking of inputrec.h
Erik Lindahl [Mon, 2 Aug 2010 16:31:51 +0000 (18:31 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Mon, 2 Aug 2010 16:31:42 +0000 (18:31 +0200)]
Fixed build issue for template program in double precision
Berk Hess [Mon, 2 Aug 2010 15:01:48 +0000 (17:01 +0200)]
corrected LJ on H of charmm tips3p
Sander Pronk [Mon, 2 Aug 2010 14:35:46 +0000 (16:35 +0200)]
Added an uninstall target to CMake builds.
Thanks to Jan Pieczkowski for this patch.
Rossen Apostolov [Mon, 2 Aug 2010 12:55:08 +0000 (14:55 +0200)]
New beta release.
Sander Pronk [Mon, 2 Aug 2010 12:37:48 +0000 (14:37 +0200)]
Added missing .h file.
Pär Bjelkmar [Mon, 2 Aug 2010 11:20:43 +0000 (13:20 +0200)]
Added CHARMM references
Erik Lindahl [Mon, 2 Aug 2010 10:05:36 +0000 (12:05 +0200)]
Removed unused variable that caused a warning
Erik Lindahl [Mon, 2 Aug 2010 10:02:42 +0000 (12:02 +0200)]
Temporarily disabled double precision SSE2 generalized born (waiting for transcendentals)
Erik Lindahl [Mon, 2 Aug 2010 09:50:28 +0000 (11:50 +0200)]
Fixed error in (unused) SSE2 double precision inline routine
Sander Pronk [Mon, 2 Aug 2010 08:43:36 +0000 (10:43 +0200)]
Fixed shared library build by removing references to main().
Roland Schulz [Sun, 1 Aug 2010 08:09:45 +0000 (01:09 -0700)]
include sys/types before regex for broken regex.h
Erik Lindahl [Sun, 1 Aug 2010 10:10:44 +0000 (12:10 +0200)]
Modified index processing to reinstate residue-splitting for ions
Erik Lindahl [Sun, 1 Aug 2010 09:40:03 +0000 (11:40 +0200)]
Added ion classes to residuetypes.dat
David van der Spoel [Sun, 1 Aug 2010 09:12:16 +0000 (11:12 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
David van der Spoel [Sun, 1 Aug 2010 09:11:27 +0000 (11:11 +0200)]
Moved pdb2top.h from src/kernel to include to allow external packages to
write gromacs topologies.
Berk [Sun, 1 Aug 2010 08:39:48 +0000 (10:39 +0200)]
added nstpcouple-nlist change with twin-range in grompp and mdrun
Roland Schulz [Sun, 1 Aug 2010 06:31:55 +0000 (23:31 -0700)]
fix spelling etc epc
Roland Schulz [Sun, 1 Aug 2010 06:15:23 +0000 (23:15 -0700)]
added missing initialization
David van der Spoel [Sat, 31 Jul 2010 19:52:24 +0000 (21:52 +0200)]
Renamed typename to my_typename in index.c since typename is a C++ keyword.
Erik Lindahl [Fri, 30 Jul 2010 18:05:16 +0000 (20:05 +0200)]
Merge branch 'master' of git.gromacs.org:gromacs
Erik Lindahl [Fri, 30 Jul 2010 18:05:08 +0000 (20:05 +0200)]
Replaced non-thread-safe calls to ctime() with our gmx_ctime_r()
Berk [Fri, 30 Jul 2010 17:48:09 +0000 (19:48 +0200)]
minor update for nst change
Berk [Fri, 30 Jul 2010 17:41:26 +0000 (19:41 +0200)]
added mdp parameters nsttcouple and nstpcouple
Christoph Junghans [Fri, 30 Jul 2010 16:41:01 +0000 (18:41 +0200)]
cmake: make GSL fully optional
Christoph Junghans [Fri, 30 Jul 2010 14:25:06 +0000 (16:25 +0200)]
merged parts of the debian patch set
Christoph Junghans [Fri, 30 Jul 2010 14:12:26 +0000 (16:12 +0200)]
removed old motif stuff from statutil.h
Christoph Junghans [Fri, 30 Jul 2010 14:08:20 +0000 (16:08 +0200)]
remove some deprecated headers, which are not used and which functions are not implemented
Sander Pronk [Fri, 30 Jul 2010 15:01:44 +0000 (17:01 +0200)]
More onerous locking of open_files in gmx_fio.
This to avoid ABA-style problems.
Erik Lindahl [Fri, 30 Jul 2010 13:43:49 +0000 (15:43 +0200)]
Added portable gmx_ctime_r() to enable replacement of ctime()
Erik Lindahl [Fri, 30 Jul 2010 13:28:23 +0000 (15:28 +0200)]
Merge branch 'master' of git.gromacs.org:gromacs
Erik Lindahl [Fri, 30 Jul 2010 13:28:18 +0000 (15:28 +0200)]
Replaced localtime with localtime_r() on unix and localtime_s() on windows to make it thread-safe.
Erik Lindahl [Fri, 30 Jul 2010 12:55:38 +0000 (14:55 +0200)]
Merge branch 'master' of git.gromacs.org:gromacs
Erik Lindahl [Fri, 30 Jul 2010 12:55:27 +0000 (14:55 +0200)]
Replaced readdir() with readdir_r() to avoid future thread-safety issues
Berk [Fri, 30 Jul 2010 12:54:52 +0000 (14:54 +0200)]
copied VV initial T fix from md.c to gmx_membed.c (we should get rid of the code duplication in gmx_membed.c asap)
Berk [Fri, 30 Jul 2010 12:27:25 +0000 (14:27 +0200)]
print_date_and_time now only calls ctime when fplog!=NULL
Berk [Fri, 30 Jul 2010 12:18:05 +0000 (14:18 +0200)]
all em integrators now set the runtime
Erik Lindahl [Fri, 30 Jul 2010 12:03:31 +0000 (14:03 +0200)]
Merge branch 'master' of git.gromacs.org:gromacs
Erik Lindahl [Fri, 30 Jul 2010 12:03:24 +0000 (14:03 +0200)]
Ported x86-64 single precision SSE2 all-vs-all patch to 32 bit (ia32) kernels
Sander Pronk [Fri, 30 Jul 2010 11:19:17 +0000 (13:19 +0200)]
Fixed ffclose bug in futil.c, gmx_fio_close now checks for open file.
Sander Pronk [Fri, 30 Jul 2010 10:37:16 +0000 (12:37 +0200)]
Merge branch 'master' of git.gromacs.org:gromacs
Sander Pronk [Fri, 30 Jul 2010 10:36:27 +0000 (12:36 +0200)]
Fixed a potential mutex problem in gmx_fio.c
Berk [Fri, 30 Jul 2010 10:34:53 +0000 (12:34 +0200)]
made integrator nm work in parallel
Berk [Fri, 30 Jul 2010 10:18:18 +0000 (12:18 +0200)]
commented out nthreads and threadid in t_commrec to avoid confusion between combined MPI/threads and the tMPI library
Berk [Fri, 30 Jul 2010 08:28:30 +0000 (10:28 +0200)]
corrected pdb2gmx watermodel None counter print
Christoph Junghans [Fri, 30 Jul 2010 08:00:37 +0000 (10:00 +0200)]
switched to the right gsl define (HAVE_LIBGSL) in cmake/configure
Christoph Junghans [Fri, 30 Jul 2010 06:58:41 +0000 (08:58 +0200)]
added right threads flag in cmake pkg-config files
Berk [Thu, 29 Jul 2010 16:57:35 +0000 (18:57 +0200)]
updated the #define names for amber99sb and amber99sb-ildn
Berk [Thu, 29 Jul 2010 16:57:18 +0000 (18:57 +0200)]
updated the charmm ff comments for the new water model organisation
Berk [Thu, 29 Jul 2010 16:56:02 +0000 (18:56 +0200)]
updated the charmm ff comments for the new water model organisation
Rossen Apostolov [Thu, 29 Jul 2010 16:36:03 +0000 (18:36 +0200)]
Added *.pc.cmakein files for distribution
Rossen Apostolov [Thu, 29 Jul 2010 16:06:31 +0000 (18:06 +0200)]
Removed OpenMM interface from autoconf, use CMake instead; small make dist fix.
Christoph Junghans [Thu, 29 Jul 2010 14:34:19 +0000 (16:34 +0200)]
cmake creates pc files now
Christoph Junghans [Thu, 29 Jul 2010 07:40:03 +0000 (09:40 +0200)]
tell aclocal about config dir
Erik Lindahl [Thu, 29 Jul 2010 14:34:55 +0000 (16:34 +0200)]
Commented out calls to double prec. SSE2 all-vs-all kernels for now, since they are not supported yet (it is coming)
Erik Lindahl [Thu, 29 Jul 2010 14:20:39 +0000 (16:20 +0200)]
Worked around cross-inclusion problem between grompp.h and gpp_atomtype.h by moving topology I/O code to src/kernel/pdb2top.h
Erik Lindahl [Thu, 29 Jul 2010 14:07:25 +0000 (16:07 +0200)]
Removed deprecated nsb.h header
Erik Lindahl [Thu, 29 Jul 2010 14:04:54 +0000 (16:04 +0200)]
Merge branch 'master' of git.gromacs.org:gromacs
Erik Lindahl [Thu, 29 Jul 2010 14:04:48 +0000 (16:04 +0200)]
Changed index group analysis to only create water_and_ions group when both molecule types are present
Berk [Thu, 29 Jul 2010 13:51:29 +0000 (15:51 +0200)]
Merge branch 'master' of git@git.gromacs.org:gromacs
Rossen Apostolov [Thu, 29 Jul 2010 13:52:42 +0000 (15:52 +0200)]
Fixed a typo in previous Makefile.am commit
Berk [Thu, 29 Jul 2010 13:51:20 +0000 (15:51 +0200)]
increased print space for index group names
Erik Lindahl [Thu, 29 Jul 2010 13:05:29 +0000 (15:05 +0200)]
Merge branch 'master' of git.gromacs.org:gromacs
Erik Lindahl [Thu, 29 Jul 2010 13:05:15 +0000 (15:05 +0200)]
Added residuedefinitions for water, and introduced a compatibility group 'SOL'
Rossen Apostolov [Thu, 29 Jul 2010 13:01:33 +0000 (15:01 +0200)]
Added for distribution some extra files needed by CMake.
Erik Lindahl [Thu, 29 Jul 2010 12:41:25 +0000 (14:41 +0200)]
Reverted incorrect Makefile edit earlier today
Rossen Apostolov [Thu, 29 Jul 2010 12:40:18 +0000 (14:40 +0200)]
Merge branch 'master' of git.gromacs.org:gromacs
Rossen Apostolov [Thu, 29 Jul 2010 12:39:52 +0000 (14:39 +0200)]
Fixed typos in previous commit.
Berk [Thu, 29 Jul 2010 12:16:14 +0000 (14:16 +0200)]
Merge branch 'master' of git@git.gromacs.org:gromacs
Berk [Thu, 29 Jul 2010 12:15:29 +0000 (14:15 +0200)]
corrected the Amber (unused) #define
Berk [Thu, 29 Jul 2010 12:14:32 +0000 (14:14 +0200)]
put ion molecule definitions for GROMOS and OPLS back in ions.itp in share/top for backward compatibility
Rossen Apostolov [Thu, 29 Jul 2010 12:14:22 +0000 (14:14 +0200)]
Added missing assembly files in nonbonded/nb_kernel_x86_64_sse/Makefile.am; added CMake* files for distribution with autotools.
Erik Lindahl [Thu, 29 Jul 2010 12:07:04 +0000 (14:07 +0200)]
Merge branch 'master' of git.gromacs.org:gromacs
Erik Lindahl [Thu, 29 Jul 2010 12:06:54 +0000 (14:06 +0200)]
Improved chain separation detection for pdb2gmx, and a fix for index group generation
Berk [Thu, 29 Jul 2010 10:57:53 +0000 (12:57 +0200)]
removed a few type casts from enxio.c
Berk [Thu, 29 Jul 2010 10:43:11 +0000 (12:43 +0200)]
updated genion for the new ion name convention
Berk [Thu, 29 Jul 2010 10:33:10 +0000 (12:33 +0200)]
ion molecule, residue and atom names are now capitals without sign for all force fields
Berk Hess [Thu, 29 Jul 2010 10:29:31 +0000 (12:29 +0200)]
completed partial rename of CYN to CYS for Amber
Berk [Thu, 29 Jul 2010 09:54:10 +0000 (11:54 +0200)]
changed FE couple moltype strcmp to strcasecmp
Berk [Thu, 29 Jul 2010 09:34:53 +0000 (11:34 +0200)]
replaced all size_t in t_enxblock by int to avoid casts
Sander Pronk [Thu, 29 Jul 2010 09:21:38 +0000 (11:21 +0200)]
.edr block gmxdump fixes.
Berk [Thu, 29 Jul 2010 09:08:47 +0000 (11:08 +0200)]
added 12-6 wall potential
Berk [Thu, 29 Jul 2010 09:08:17 +0000 (11:08 +0200)]
minor format fix for calcgrid.c
Christoph Junghans [Thu, 29 Jul 2010 07:28:00 +0000 (09:28 +0200)]
Merge branch 'master' of git://git.gromacs.org/gromacs
Christoph Junghans [Thu, 29 Jul 2010 07:26:12 +0000 (09:26 +0200)]
added configure check for 'ln -s'
Roland Schulz [Wed, 28 Jul 2010 19:34:46 +0000 (15:34 -0400)]
Added back HAVE_IO_H. Deleted by Erik's
ac6f6dbf
Christoph Junghans [Wed, 28 Jul 2010 17:28:07 +0000 (19:28 +0200)]
Merge branch 'master' of git://git.gromacs.org/gromacs
Christoph Junghans [Wed, 28 Jul 2010 17:27:59 +0000 (19:27 +0200)]
updated template program to new header style and added pkg-config Makefile
Christoph Junghans [Wed, 28 Jul 2010 17:14:08 +0000 (19:14 +0200)]
added small script to check for usability of headers
Christoph Junghans [Wed, 28 Jul 2010 17:12:28 +0000 (19:12 +0200)]
fixed rest of include typos in headers
Berk Hess [Wed, 28 Jul 2010 15:30:43 +0000 (17:30 +0200)]
corrected the Amber aminoacids.r2b files
Berk Hess [Wed, 28 Jul 2010 11:46:55 +0000 (13:46 +0200)]
renamed pme_maxshift0/1 to pme_maxshift_x/y
Berk Hess [Wed, 28 Jul 2010 11:24:35 +0000 (13:24 +0200)]
replaced the Charmm vsite parameters (which were OPLS copies) by calculated values