David van der Spoel [Tue, 31 Jan 2012 18:38:42 +0000 (19:38 +0100)]
Merge "Fix ICC on Windows Build" into release-4-5-patches
Mark Abraham [Tue, 31 Jan 2012 13:51:19 +0000 (14:51 +0100)]
Merge "Corrected use of ?: in conditional" into release-4-5-patches
Mark Abraham [Tue, 31 Jan 2012 07:10:55 +0000 (18:10 +1100)]
Made error message even more explicit
Change-Id: Ib1f2e01ca24c5fb305fe220e34797d6991c3f080
Roland Schulz [Mon, 30 Jan 2012 07:11:48 +0000 (02:11 -0500)]
Fix ICC on Windows Build
The workaround in parser.y may not be necessary any longer when this is
merged into master.
Change-Id: I48199b55ede5d786a69c41ab008ef3055101d3b0
Mark Abraham [Tue, 31 Jan 2012 05:20:16 +0000 (16:20 +1100)]
Corrected use of ?: in conditional
Patch contributed by Matthew Zwier to fix the incorrect use of
precedence of ?: and != operators.
Fixes #872
Change-Id: Ie4bbc3cbdaf33fc0386d12c2e142a9c076c2e946
Roland Schulz [Wed, 25 Jan 2012 18:36:49 +0000 (19:36 +0100)]
Merge "New approach for GerritBuild script" into release-4-5-patches
David van der Spoel [Fri, 20 Jan 2012 08:15:33 +0000 (09:15 +0100)]
Merge "Fixed timing measurements." into release-4-5-patches
Roland Schulz [Wed, 18 Jan 2012 09:21:18 +0000 (04:21 -0500)]
New approach for GerritBuild script
- Allows to make changes to build in seperate RelEng repository
- Replaces Matrix view by a linear list of configurations
Change-Id: I7f5c76805836c4cd06527b949ab7ac68f27a31b5
Szilard Pall [Mon, 16 Jan 2012 20:46:59 +0000 (21:46 +0100)]
Fixed timing measurements.
With the VV integrator, kinetic energy calculations are done before the
main MD loop. These should be excluded from the timing measurements.
Change-Id: Ib06b1154965735adc0ff2e20802f78d96ed6fca4
Sander Pronk [Mon, 16 Jan 2012 16:50:42 +0000 (17:50 +0100)]
Thread affinity and x86 assembly fixes for thread_mpi
set_affinity_np now fails silently (shouldn't do much on recent linux
systems, anyway)
x86 asm changes for llvm compatibility.
Change-Id: Id1e71d3e693bc39f5a5e84b0e949fb41c7b7d0e3
Christoph Junghans [Sun, 15 Jan 2012 01:47:41 +0000 (02:47 +0100)]
Merge "Added CMake Toolchain file for BlueGene/P" into release-4-5-patches
Mark Abraham [Wed, 4 Jan 2012 03:47:05 +0000 (14:47 +1100)]
Fixed use of isfinite and _isfinite
Implemented proper CMake tests for the above functionality.
Catered for MSVC idiosyncratic _finite() function. Removed
erroneous use of HAS_ISFINITE and HAS__ISFINITE.
Encapsulated the use of preprocessor directives into the new
gmx_isfinite() function so the programmer doesn't need to
know about the foregoing mess.
The previous versions resulted in unreachable code.
Change-Id: I7471388ed8f402c3f8b664e7846465de4b85f578
Christoph Junghans [Wed, 4 Jan 2012 15:52:39 +0000 (16:52 +0100)]
Merge "Documented the function of g_cluster -cl -noav" into release-4-5-patches
David van der Spoel [Wed, 4 Jan 2012 09:58:22 +0000 (10:58 +0100)]
Introduced fatal error in grompp for incorrect use of settle and charge groups.
Change-Id: I02dfe3f3454a6fc329d9b5ecb2fd4b544c8d2cd1
Mark Abraham [Fri, 16 Dec 2011 04:02:52 +0000 (15:02 +1100)]
Added CMake Toolchain file for BlueGene/P
Change-Id: Iff9b5fe3cccc4d18fc252856a1b50ee64630b54a
Mark Abraham [Thu, 29 Dec 2011 22:39:34 +0000 (09:39 +1100)]
Documented the function of g_cluster -cl -noav
A definition was needed for the center of a cluster.
Change-Id: Id1c6d2f229feb27b7981c2d616e78e510d215a9a
Roland Schulz [Tue, 27 Dec 2011 09:29:19 +0000 (10:29 +0100)]
Merge "Added -dhdl to tpr file list, fixes #855" into release-4-5-patches
Carsten Kutzner [Mon, 19 Dec 2011 14:42:29 +0000 (15:42 +0100)]
Added -dhdl to tpr file list, fixes #855
Change-Id: I2621c7bb44daa01e25831e2d44c22cdcf47f58e7
Roland Schulz [Tue, 20 Dec 2011 07:52:33 +0000 (08:52 +0100)]
Merge "Using MinSizeRel configuration and Release target on Windows" into release-4-5-patches
Roland Schulz [Tue, 20 Dec 2011 07:52:06 +0000 (08:52 +0100)]
Merge changes Iaf4c56b7,Ibabed87f into release-4-5-patches
* changes:
Testing external BLAS/LAPACK
Using 2 cores per build on Windows
Christoph Junghans [Mon, 19 Dec 2011 18:23:25 +0000 (11:23 -0700)]
Set GMX_*_ASM true if GMX_ACCELERATION != auto
In case GMX_ACCELERATION was set to SSE manually (like in Gentoo Linux)
GMX_*_ASM would never be set (false), so sse kernel will not be build.
Change-Id: Icf04707c6174a0182fe4472536b568e1d2d91166
Roland Schulz [Thu, 15 Dec 2011 12:01:55 +0000 (07:01 -0500)]
Using MinSizeRel configuration and Release target on Windows
Faster build:
no need to compute debug symbols
dynamic library
low optimization level
Also fixing MSVC warnings with this configuration
Change-Id: Ic87da40f1e78e2ac70ef543525b49f4cf1a3f639
Roland Schulz [Thu, 15 Dec 2011 08:20:17 +0000 (03:20 -0500)]
Testing external BLAS/LAPACK
Change-Id: Iaf4c56b7e62654425801cd8d3272c4028b016a2a
Roland Schulz [Thu, 15 Dec 2011 06:27:08 +0000 (01:27 -0500)]
Using 2 cores per build on Windows
Windows build is much slower than Linux build. Don't understand why
but hopefully using 2 cores will help narrow that gap.
Change-Id: Ibabed87f2f4d6c931fbb1ebd25c571be9a2cb9ee
Roland Schulz [Wed, 14 Dec 2011 01:49:28 +0000 (02:49 +0100)]
Merge "Re-fixed static linking of maths libraries under UNIX" into release-4-5-patches
Mark Abraham [Wed, 14 Dec 2011 01:10:26 +0000 (12:10 +1100)]
Re-fixed static linking of maths libraries under UNIX
In commit
5e51ffa9 I submitted a patch for the above case, and
suggested the same to CMake. The CMake developers have refined
this and I'm back-porting their fix here.
See http://public.kitware.com/Bug/view.php?id=12477 for details
Change-Id: Ib48bc6b5a87b66b51c893e24aa42e4cd4db32a38
Roland Schulz [Tue, 13 Dec 2011 02:04:29 +0000 (03:04 +0100)]
Merge "Relaxed some assumptions about trajectory times" into release-4-5-patches
Mark Abraham [Tue, 13 Dec 2011 00:04:04 +0000 (11:04 +1100)]
Relaxed some assumptions about trajectory times
Counting of dihedral transitions used to assume that each frame was
equally spaced in time. This is only necessary for making a
subsequent histogram of those transition times (unless more
elaborate machinery was written for that histogram).
Also documented what g_angle -ot and -oh do.
Change-Id: I587dba94c40a1a69e5aa227d09271166db055595
Roland Schulz [Sun, 11 Dec 2011 19:47:54 +0000 (20:47 +0100)]
Merge "Set -DMPI only if compiled for FAH" into release-4-5-patches
Roland Schulz [Sun, 11 Dec 2011 18:51:07 +0000 (13:51 -0500)]
Set -DMPI only if compiled for FAH
MPI conflicts with C++ MPI namespace.
This allows to compile with FAH or with C++ and MPI.
Compiling with FAH and C++ and MPI will still have a name conflict.
Resolves #849
Change-Id: I73ccb7b0e682ae6d12352c76e26c6d79e93ea798
Roland Schulz [Sun, 11 Dec 2011 02:35:47 +0000 (21:35 -0500)]
Fixing MSVC unsigned/signed warnings
Change-Id: I110b591cfd8c8078f3b7853bdf2db6a705e9e453
Roland Schulz [Sat, 10 Dec 2011 00:53:12 +0000 (19:53 -0500)]
Run tests also on Windows
Change-Id: Iab166b5cc8e394e3d330afffd86aced00aa7e0a2
Roland Schulz [Tue, 11 Oct 2011 21:32:42 +0000 (17:32 -0400)]
Only check those atoms for PBC which are part of selection (Issue #809)
Change-Id: I2afccb82c3b761890f4d1f53d842606bb8404c98
Roland Schulz [Thu, 8 Dec 2011 19:57:05 +0000 (20:57 +0100)]
Merge "Fix selection parsing in double precision." into release-4-5-patches
Roland Schulz [Thu, 8 Dec 2011 19:53:08 +0000 (20:53 +0100)]
Merge "Avoid possible warnings if HUGE_VAL != infinity." into release-4-5-patches
Roland Schulz [Fri, 2 Dec 2011 21:48:17 +0000 (16:48 -0500)]
Adding support for Windows build and different CMake Versions
Ant doesn't work very well - trying shell script instead
Change-Id: Ia08e6979c0e0734c33183840c9d34c3a7367af4a
Teemu Murtola [Thu, 1 Dec 2011 16:00:09 +0000 (18:00 +0200)]
Fix selection parsing in double precision.
Fixes #850.
Change-Id: Ifd0bf1f5401ca4d62571c8c2fc39e67cac537ecf
Teemu Murtola [Thu, 1 Dec 2011 15:52:28 +0000 (17:52 +0200)]
Avoid possible warnings if HUGE_VAL != infinity.
Replaced HUGE_VAL by GMX_REAL_MAX in one source file for trajectory
analysis library source file, since it seemed to cause compiler warnings
on some systems.
Reported by Chris Neale on gmx-users.
Change-Id: Ic52a01c5bcedb244d1453117f626ef4f0d46df78
Roland Schulz [Wed, 30 Nov 2011 10:10:25 +0000 (05:10 -0500)]
Adding Gerrit Build description
Change-Id: Ib9e88333967178c8f0962a72e5f8432067094e77
Roland Schulz [Sun, 27 Nov 2011 21:30:25 +0000 (16:30 -0500)]
Removing TestBuildAll test
No need for it because ctest automtically tests building anyhow
It does not work under Windows (using msbuild not make)
Change-Id: I02c7152d61cbe5b536c86c406f37ed78db94ee11
Roland Schulz [Mon, 28 Nov 2011 02:47:22 +0000 (21:47 -0500)]
Fix FFTW API usage
FFTW API uses the fftw/fftwf prefix to select the precision.
To make the code indepent Gromacs uses the FFTW macro.
In this case the marco wasn't used but it had no effect
because for iodim both version are identical.
Submitted by Ake Sandgren (ake.sandgren@hpc2n.umu.se) to gmx-developers
Change-Id: I8ad037b90caef5952b7b49379b81b2c8e90b0daa
Roland Schulz [Sun, 27 Nov 2011 21:48:33 +0000 (22:48 +0100)]
Merge "Initialize variables to make GCC 4.6 not complain" into release-4-5-patches
Berk Hess [Sun, 27 Nov 2011 21:29:35 +0000 (22:29 +0100)]
fixed pull constraint periodicity consistency check, fixes #844
Change-Id: Ifb8e37c5ca3bb5c36631c0b3db65928f27887bdb
Roland Schulz [Thu, 24 Nov 2011 06:03:50 +0000 (01:03 -0500)]
Initialize variables to make GCC 4.6 not complain
The variables are only used when initialized but GCC doesn't detect that.
Change-Id: Ib79383e14d5de90f99f0f267e5039f811980bdb8
Mark Abraham [Wed, 23 Nov 2011 03:19:17 +0000 (14:19 +1100)]
Only analyse angle transitions for dihedral angles
Change-Id: Ia973d5b31c38f94a7ca2e3c2d8265b3552253103
Roland Schulz [Thu, 24 Nov 2011 00:20:03 +0000 (01:20 +0100)]
Merge "Fixed g_angle -f -or to copy times from -f to -or" into release-4-5-patches
Mark Abraham [Tue, 24 Nov 2009 02:10:17 +0000 (15:10 +1300)]
Added protective preprocessor directives
Avoids code compiled with -O0 dereferencing null pointers. Duplicates
and expands a fix suggested by Valentin Pavlov <x.pavlov@gmail.com>.
Change-Id: I41f27bce385c5f960270ac616abd6fdd038312fa
Mark Abraham [Wed, 23 Nov 2011 01:46:05 +0000 (12:46 +1100)]
Fixed g_angle -f -or to copy times from -f to -or
Change-Id: Ie3d45c7454880cf65d583980cf6639f5527b22c9
Carsten Kutzner [Tue, 22 Nov 2011 14:14:48 +0000 (15:14 +0100)]
Actually -cpi and -bcpo must not be identical
Change-Id: Iac44c2dc7d7add1f951ff6018bbfaabe8160af25
Berk Hess [Tue, 15 Nov 2011 14:14:45 +0000 (15:14 +0100)]
fixed dd load print frequency with nsteps=-1, fixes #829
Change-Id: I66736af49665e6cc90875acbf52a45b5a9727915
Christoph Junghans [Tue, 8 Nov 2011 03:18:08 +0000 (04:18 +0100)]
Merge "Fixed bug #830 (segv in do_dssp)" into release-4-5-patches
Kasson [Tue, 8 Nov 2011 02:47:36 +0000 (03:47 +0100)]
Merge "Fix for GB, double, SSE2 and optimized kernels" into release-4-5-patches
Mark Abraham [Wed, 2 Nov 2011 05:00:18 +0000 (16:00 +1100)]
Fix for GB, double, SSE2 and optimized kernels
As suggested by Julius Su in
http://lists.gromacs.org/pipermail/gmx-developers/2011-November/005432.html
Change-Id: Id50d63958e8b3fee810a8d4ed6e021510c98d9aa
Mark Abraham [Tue, 1 Nov 2011 15:41:04 +0000 (02:41 +1100)]
Trigger correct kernels under Cygwin
CMAKE_SYSTEM_PROCESSOR calls uname -p, which returns "unknown" on
Cygwin, so we need to use another mechanism to trigger the use of
SSE/SSE2 optimization.
Change-Id: Ic6406bb36b853a2bd3b22345e36e4914eb04fd8d
Carsten Kutzner [Mon, 31 Oct 2011 10:52:33 +0000 (11:52 +0100)]
Fixed bug #830 (segv in do_dssp)
Change-Id: Ibaa2cf25586d879fce62e9086fee1b510e034e40
Mark Abraham [Thu, 27 Oct 2011 06:34:37 +0000 (17:34 +1100)]
Made reading of binary matrices more robust
The routine to read the binary matrix should check that the storage is
available before using it. Also, the documentation in the header
should be explicit that valid storage locations need to be passed in.
Change-Id: I95e9120bceac02031a7f39412ba226ef2644a444
Christoph Junghans [Thu, 20 Oct 2011 12:14:49 +0000 (14:14 +0200)]
Merge "Fixes for GB kernel" into release-4-5-patches
Teemu Murtola [Wed, 19 Oct 2011 15:30:38 +0000 (17:30 +0200)]
Merge "fixed pull constraining doing nothing, fixes #825" into release-4-5-patches
Mark Abraham [Wed, 19 Oct 2011 11:59:48 +0000 (22:59 +1100)]
Corrected charge of CHARMM zinc ion to +2
Change-Id: Id64c3f5bbd9e0993e4b598dc971a780d3d7337dc
Roland Schulz [Fri, 14 Oct 2011 03:28:10 +0000 (23:28 -0400)]
call to gmx_mtop_generate_local_top is only required once
fixes memory leak
Change-Id: I1ef9860e4b5c24a15acd1b2de88d89721771d840
Berk Hess [Thu, 13 Oct 2011 08:16:11 +0000 (10:16 +0200)]
fixed pull constraining doing nothing, fixes #825
Change-Id: Iefadc0bb34241f91998e6d9f974150da54397045
Berk Hess [Thu, 6 Oct 2011 14:55:30 +0000 (16:55 +0200)]
fixed segv in parallel replica exchange
The last fix and commit of mdrun.c, ea3111, caused a segv with multisim
when the simulations were in parallel. Fixes #821
Change-Id: Ie3936b224d81dc3a304357bcd3438d2b4f5192e3
Mark Abraham [Thu, 6 Oct 2011 12:20:13 +0000 (23:20 +1100)]
Removed erroneous use of MASSV on BlueGene
MASSV does not provide BLAS or LAPACK (indeed, there is no standard
version for BlueGene), and is not useful otherwise. So it was erroneous
to require BLAS and LAPACK, and not helpful to link to MASSV.
Change-Id: I9b82875e9c6b02800e1ec6330f2a9006a563719d
Mark Abraham [Mon, 23 Nov 2009 02:17:06 +0000 (15:17 +1300)]
Fixes for GB kernel
Change-Id: I9108b02d032b6c7779c1d88b60e84a6e35e2025e
Mark Abraham [Tue, 27 Sep 2011 23:47:36 +0000 (09:47 +1000)]
Added tip for converting .xpm to something useful
Originally provided by Justin Lemkul on gmx-users.
Change-Id: I92e0d17095dca5a738dbb3188067d4394742e653
Rossen Apostolov [Tue, 27 Sep 2011 00:13:59 +0000 (02:13 +0200)]
Merge "Removed CMake warning for recent OpenMPI versions" into release-4-5-patches
Mark Abraham [Mon, 26 Sep 2011 14:37:44 +0000 (00:37 +1000)]
Dropped some hints in the documentation
Users should collect data more often than the time scale of the
autocorrelation, actually save velocities for computing velocity
ACF, and trjconv -ur compact is useful for rhombic dodecahedra.
Change-Id: I9c59b3798dbb8d86b862859bf8f217b12d33906a
Mark Abraham [Mon, 26 Sep 2011 08:09:45 +0000 (18:09 +1000)]
Removed CMake warning for recent OpenMPI versions
OpenMPI 1.4.1 and higher are fine for GROMACS, so we do not need to
warn the user about them. This patch tests the MPI found and
informs the user as necessary.
Change-Id: I98ff5e46a3fa2e09915c699a67d47f0637cb3992
David van der Spoel [Wed, 21 Sep 2011 09:03:07 +0000 (11:03 +0200)]
Commented out part of this new program that was not yet validated, in order to protent users from incorrect results.
Change-Id: I02a0065205aae881438c15c9aec9dae722b23206
David van der Spoel [Wed, 21 Sep 2011 07:02:20 +0000 (09:02 +0200)]
Fixed documentation issue described in redmine issue 681. Added warning line to terminal output about interpretation of results.
Change-Id: I494596d5259038c96d9aad395089434520cad5c0
David van der Spoel [Wed, 21 Sep 2011 06:56:46 +0000 (08:56 +0200)]
Fixed documentation issue described in redmine issue 681.
Added warning line to terminal output about interpretation of results.
Change-Id: I92fdc8a1a641b7db534b0da1f483ecdcb5592b6b
Rossen Apostolov [Tue, 20 Sep 2011 07:01:42 +0000 (09:01 +0200)]
New release: 4.5.5
Change-Id: I6130c171c98c187ec233ee9910cf072cef00ce47
Justin A. Lemkul [Mon, 19 Sep 2011 21:15:27 +0000 (17:15 -0400)]
Fixed typos in documentation.
IssueID #814
Change-Id: If05a4a47509ad087c8de41305666324287e7a70a
Sander Pronk [Mon, 19 Sep 2011 15:51:31 +0000 (17:51 +0200)]
C89 fixes.
Change-Id: I04bfe69d1e97ae7b3160209a68421c9f88468177
David van der Spoel [Mon, 19 Sep 2011 14:10:57 +0000 (16:10 +0200)]
Fixed compilation issues
Change-Id: Ic2b724627a994f968fad9bcc1caf6a852d5e5f24
Rossen Apostolov [Mon, 19 Sep 2011 13:38:49 +0000 (15:38 +0200)]
Merge "Resolved gerrit issue https://gerrit.gromacs.org/#change,126" into release-4-5-patches
David van der Spoel [Mon, 19 Sep 2011 12:09:04 +0000 (14:09 +0200)]
Resolved gerrit issue https://gerrit.gromacs.org/#change,126
Change-Id: I21190310734c8ccab645606515a9a7265c805ccc
Rossen Apostolov [Mon, 19 Sep 2011 11:06:35 +0000 (13:06 +0200)]
Added support for g_dos, g_hydorder and g_densorder in CMake.
Change-Id: I501747d6d0c41f88427c7f0bfa181d77adece9f0
Rossen Apostolov [Mon, 19 Sep 2011 10:16:21 +0000 (12:16 +0200)]
Fixed a bug in egbOBC and double precission.
Change-Id: I016342ebe0f7758ffe0373f906e7095d2c9a1a06
Berk Hess [Mon, 19 Sep 2011 09:30:51 +0000 (11:30 +0200)]
added grompp check for posres+pcoupl+refcoord_scaling=no
Change-Id: Iec18eb3192a0fbbd44883e0963df471e441cb8bb
Rossen Apostolov [Fri, 16 Sep 2011 20:24:23 +0000 (22:24 +0200)]
Merge "g_wham: fixed pullx.xvg reading issue with pull_geometry=cylinder" into release-4-5-patches
Erik Lindahl [Fri, 16 Sep 2011 15:13:37 +0000 (17:13 +0200)]
Merge "made allocation for LINCS with particle decomposition dynamic, fixes #777" into release-4-5-patches
Jochen Hub [Fri, 16 Sep 2011 13:33:09 +0000 (15:33 +0200)]
g_wham: fixed pullx.xvg reading issue with pull_geometry=cylinder
Change-Id: Ica6c4a4685efa8e3900ea893f11f379bfcece718
Berk Hess [Thu, 15 Sep 2011 13:47:43 +0000 (15:47 +0200)]
mdrun -multi -cpi now checks if simulations parts are identical
Change-Id: I7163d5042c7841eece3957df87859e8b1e7ceae0
Berk Hess [Thu, 15 Sep 2011 13:47:38 +0000 (15:47 +0200)]
Merge "Introduced different options for pdb2gmx termini introduction (-chainsep) and merging into single moleculetype (-merge)" into release-4-5-patches
Mark Abraham [Thu, 15 Sep 2011 07:46:31 +0000 (17:46 +1000)]
Fix trjconv -sub
close_trx doesn't set the defunct t_trxstatus * to NULL, so the
subsequent test for clust_status[i] to be non-NULL was erroneous.
Change-Id: I38f3b0404c82122cdd74f0af11738155a5e34013
Mark Abraham [Thu, 15 Sep 2011 07:45:20 +0000 (17:45 +1000)]
Warning about trjconv -sub needing many files open
Change-Id: I6645b7ccdca47b9eed61d2e937cad99d43e816ac
Mark Abraham [Thu, 15 Sep 2011 04:26:14 +0000 (14:26 +1000)]
g_sham -mdata is an input file, not output file
Change-Id: I2795de08bc8049a95f921300b325b5942a74d516
Mark Abraham [Wed, 14 Sep 2011 00:28:46 +0000 (10:28 +1000)]
Format warning better
Change-Id: I1a18ee94a238fc0c4690da4f33e7a95b071d15c6
Rossen Apostolov [Tue, 13 Sep 2011 20:44:17 +0000 (22:44 +0200)]
Merge "Added warning line." into release-4-5-patches
Erik Lindahl [Tue, 13 Sep 2011 17:24:06 +0000 (19:24 +0200)]
Introduced different options for pdb2gmx termini introduction (-chainsep) and merging into single moleculetype (-merge)
Change-Id: I041f152f157f6f6b70145582ee5624bcbcf9bda2
Berk Hess [Tue, 13 Sep 2011 15:56:07 +0000 (17:56 +0200)]
Merge "Fix pdb2gmx -debug and .hdb files" into release-4-5-patches
Berk Hess [Tue, 13 Sep 2011 15:55:51 +0000 (17:55 +0200)]
Merge "Fixed charge groups of CHARMM27 DNA/RNA terminal H" into release-4-5-patches
Berk Hess [Tue, 13 Sep 2011 15:55:35 +0000 (17:55 +0200)]
Merge "Added ACE and CT3 to CHARMM27 aminoacids.rtp" into release-4-5-patches
David van der Spoel [Tue, 13 Sep 2011 14:34:10 +0000 (16:34 +0200)]
Added warning line.
Change-Id: Ia301e2515cba3ccebb7f35dbe0c7a3d0ed5f5093
Erik Lindahl [Tue, 13 Sep 2011 13:37:37 +0000 (15:37 +0200)]
Fixed incorrection AmberGS force field (redmine #728)
Change-Id: Iec340d97851bc08bc8555667df859cb6effc4378
Roland Schulz [Tue, 13 Sep 2011 13:05:26 +0000 (15:05 +0200)]
Merge "fixed grompp issue with decoupling and virtual sites" into release-4-5-patches
Rossen Apostolov [Tue, 13 Sep 2011 12:14:06 +0000 (14:14 +0200)]
Merge "Fixes for CMake finding FORTRAN library names on POWER6" into release-4-5-patches
Berk Hess [Tue, 13 Sep 2011 07:50:51 +0000 (09:50 +0200)]
Merge "Remove segv in xpm2ps, fixes #611" into release-4-5-patches
Berk Hess [Tue, 13 Sep 2011 07:50:11 +0000 (09:50 +0200)]
fixed grompp issue with decoupling and virtual sites
grompp would give a fatal error while generating virtual site
parameters when state A was decoupled using the decouple option.
Change-Id: I8ea099d93d859537869aa32a2f8d6d825f277bde
biod.pnpi.spb.ru / alexxy / gromacs.git / log