Commits · v4.5.3 · googyer / GROMACS · GitLab

Nov 09, 2010
- New maintanance release: 4.5.3 · 41d32cc0
  Rossen Apostolov authored Nov 09, 2010
  
  View commits for tag v4.5.3 v4.5.3
  41d32cc0
- added -resnr option to editconf · 2c259260
  Berk Hess authored Nov 09, 2010
  
  2c259260
- GMX_POWERPC_INVSQRT should be OFF in CMakeLists.txt by default (PowerPC and... · 27cc975e
  Mark Abraham authored Nov 09, 2010
  27cc975e
- fixed compiler warning in pdb2gmx.c · 7c574836
  Berk Hess authored Nov 09, 2010
  
  7c574836
Nov 08, 2010
- Reverting back GMX_DLOPEN to default ON · eb8b905f
  Rossen Apostolov authored Nov 08, 2010
  
  eb8b905f
- making error message for vmdio clearer (bug 598) · be73b296
  Roland Schulz authored Nov 08, 2010
  
  be73b296
- Deleted redundant charmm27.ff/dna.r2b. · 1af05ff5
  Pär Bjelkmar authored Nov 08, 2010
  
  1af05ff5
- Disable GMX_DLOPEN by default. · bb65da24
  Rossen Apostolov authored Nov 08, 2010
  bb65da24
- Added support for Altivec kernels on POWERPC. · cc79213a
  Rossen Apostolov authored Nov 08, 2010
  cc79213a
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · 7e37ef51
  Szilard Pall authored Nov 08, 2010
  
  7e37ef51
Nov 07, 2010
- Made mdrun exit with a fatal error for EM or NM with -rerun · 258c7acc
  Mark Abraham authored Nov 07, 2010
  
  258c7acc
Nov 06, 2010
- Fixed .xvg legends for g_sas options -or and -oa · cc80cfb3
  Mark Abraham authored Nov 06, 2010
  
  cc80cfb3
Nov 05, 2010
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · 2e23fa94
  Szilard Pall authored Nov 05, 2010
  
  2e23fa94
- More atom-based charge groups in CHARMM (termini and hard-coded residues). · c72bce9d
  Pär Bjelkmar authored Nov 05, 2010
  
  c72bce9d
- pdb2gmx now puts atoms with cgnr=-1 in separate charge groups · 5ea1fc63
  Berk Hess authored Nov 05, 2010
  
  5ea1fc63
Nov 04, 2010
- print more information in case of lock error · 2d4f3672
  Roland Schulz authored Nov 04, 2010
  
  2d4f3672
- Fixed md.log being opened twice when appending, which prevented file locking. · f3db084b
  Berk Hess authored Nov 04, 2010
  f3db084b
- added GB params for charmm MCH3S · caf107e9
  hess authored Nov 04, 2010
  
  caf107e9
- clarified GB parameter error messages in grompp · d97968dd
  hess authored Nov 04, 2010
  
  d97968dd
Nov 03, 2010
- now it's possible to run binaries in the build tree (fixes bug #570) · f7fd40ea
  Szilard Pall authored Nov 03, 2010
  f7fd40ea
Nov 02, 2010
- fixed incorrect print in fatal error on charge group size · 5e5942b5
  Berk Hess authored Nov 02, 2010
  
  5e5942b5
- proper defined of MAX_CHARGEGROUP_SIZE=32 in a single include file · 60291555
  Berk Hess authored Nov 02, 2010
  
  60291555
- Fixed bug 608 by throwing a fatal error in grompp. · 6ed9a836
  David van der Spoel authored Nov 02, 2010
  
  6ed9a836
- Fixed double precision energy file reading + box matrix writing to ener.edr · 6b292213
  Sander Pronk authored Nov 02, 2010
  6b292213
- fixed incorrect y result in mvmul_ur0, only used in g_vanhove · cea173ab
  hess authored Nov 02, 2010
  
  cea173ab
Oct 30, 2010
- Added back the "-dev" suffixes to the version strings. · 62616892
  Rossen Apostolov authored Oct 30, 2010
  
  62616892
- New bugfix release: 4.5.2 · c22c7a23
  Rossen Apostolov authored Oct 30, 2010
  
  View commits for tag v4.5.2 v4.5.2
  c22c7a23
- For MPI builds, CMake will first try to compile a sample MPI program. · b82fa316
  Rossen Apostolov authored Oct 30, 2010
  b82fa316
- Added Windows macro for snprintf. · 02dd4b31
  Sander Pronk authored Oct 30, 2010
  
  02dd4b31
Oct 29, 2010
- added g_kinetics to the CMake build scripts · 55102800
  Rossen Apostolov authored Oct 29, 2010
  
  55102800
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · 96243697
  Szilard Pall authored Oct 29, 2010
  
  96243697
- enabled GMX_PREFER_STATIC_LIBS CMake option for CYGWIN · 95d967e2
  Szilard Pall authored Oct 29, 2010
  95d967e2
- Fixed segv in gmx_hbond · acc42188
  Carsten authored Oct 29, 2010
  
  acc42188
- fixed the default for OpenMM plugin dir location (bug #606) · dad57e7c
  Szilard Pall authored Oct 29, 2010
  dad57e7c
- fixed make install-mdrun issue (bug #605) · 1eaa8574
  Szilard Pall authored Oct 29, 2010
  
  1eaa8574
- (re)added "-dev" suffix for the CMake hardcoded version number · 2a0f1692
  Szilard Pall authored Oct 29, 2010
  2a0f1692
- added CMake option GMX_PREFER_STATIC_LIBS (also fixes bug #541) · 29cbabdb
  Szilard Pall authored Oct 29, 2010
  29cbabdb
Oct 28, 2010
- Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches · 7496ee66
  David van der Spoel authored Oct 28, 2010
  
  7496ee66
- Fixed a bug in the all-vs-all sse gb kernels, where an exclusion mask was · c09840c8
  Per Larsson authored Oct 28, 2010
  c09840c8
- added HEM to HEME renaming for Gromos and Charmm ff's · 54df554d
  Berk Hess authored Oct 28, 2010
  
  54df554d