Commits · v4.0.7 · jooooow / GROMACS · GitLab

Dec 06, 2009
- Version bump to 4.0.7 · 50e67e8c
  Erik Lindahl authored Dec 06, 2009
  
  View commits for tag v4.0.7 v4.0.7
  50e67e8c
- Added check for 3dnow that was removed when merging patch from head tree... · cefd5b4e
  Erik Lindahl authored Dec 06, 2009
  cefd5b4e
- Merge branch 'release-4-0-patches' of git.gromacs.org:gromacs into release-4-0-patches · 5a1ac63a
  Erik Lindahl authored Dec 06, 2009
  
  5a1ac63a
- Fixes (apple 64bit, charmm removal) to get gromacs-4.0.6 distro to build ok · 2d898a93
  Erik Lindahl authored Dec 06, 2009
  
  2d898a93
- Added auto-detection for 64bit support on macs · ff874037
  Erik Lindahl authored Sep 27, 2009
  
  ff874037
Dec 03, 2009
- Committed all-angle-constraint fix from Peter Eastman (Bugzilla 375) · 318a125e
  Erik Lindahl authored Dec 03, 2009
  
  318a125e
Nov 24, 2009
- fixed a segv due to the last vsite fix · 37a4dd35
  Berk authored Nov 24, 2009
  
  37a4dd35
Nov 23, 2009
- removed MPI_Bcast of NULL pointers · 9633597c
  Berk authored Nov 23, 2009
  
  9633597c
Nov 20, 2009
- Fixed typo in tpxio.c, as pointed out by Ake Sandgren · 5372b5a6
  Sander Pronk authored Nov 20, 2009
  
  5372b5a6
Nov 19, 2009
- fixed the g_rmsf -res option · 8fe10817
  Berk Hess authored Nov 19, 2009
  
  8fe10817
Nov 12, 2009
- Removed strange characters. · 9c78fd21
  spoel authored May 02, 2009
  
  9c78fd21
- fixed distance restraints when present in multiplenolecules (symptoms: crashes and nonsens results) · b1e12e9b
  Berk authored Nov 12, 2009
  
  b1e12e9b
Nov 11, 2009
- fixed compiler warning · 79c9d802
  Berk Hess authored Nov 11, 2009
  
  79c9d802
Nov 10, 2009
- gmxcpp fixes (bug #360 plus other fixes). · 5485b5b5
  Teemu Murtola authored Nov 10, 2009
  5485b5b5
- fixed g_anaeig incorrect masses for fitting when the fit group does not... · c073e188
  Berk Hess authored Nov 10, 2009
  c073e188
Nov 09, 2009
- Merge branch 'release-4-0-patches' of git@git.gromacs.org:gromacs into release-4-0-patches · 6d766a3b
  Berk authored Nov 09, 2009
  
  6d766a3b
- fixed problems with distance restraints in mulitple molecules · 267684af
  Berk authored Nov 09, 2009
  
  267684af
Nov 06, 2009
- Better g_energy -nmol behavior (bug #365). · dc81be6b
  Teemu Murtola authored Nov 06, 2009
  dc81be6b
- added check for MPI support in init_multisystem · 21a3695e
  Berk Hess authored Nov 06, 2009
  
  21a3695e
Nov 04, 2009
- PK fixed buffer overruns in get_libdir(); some untested strcat() calls remain. · 53a07a79
  kasson authored Mar 11, 2009
  
  53a07a79
Oct 30, 2009
- Removed refs to charmm files in share/top/Makefile.am · 4a215757
  Sander Pronk authored Oct 23, 2009
  4a215757
- Removed duplicate files from include/Makefile.am. · c93db851
  Nicholas Breen authored Oct 29, 2009
  c93db851
Oct 23, 2009
- made the v-rescale thermostat work with -nosum · 79e8711a
  Berk Hess authored Oct 23, 2009
  
  79e8711a
Oct 21, 2009
- Fourier dihedrals (dih. type 5) should now work. · 2990b611
  Teemu Murtola authored Oct 20, 2009
  2990b611
- Removed charmm FF temporarily, to avoid people using development files for production work · a17fc807
  Erik Lindahl authored Oct 21, 2009
  
  a17fc807
Oct 20, 2009
- fixed constraint error dump files not being written when SETTLE went ok after LINCS · 80d52762
  Berk Hess authored Oct 20, 2009
  
  80d52762
Oct 14, 2009
- made mdrun -seppot -cpi -append work again · b5fea7d6
  Roland Schulz authored Oct 14, 2009
  
  b5fea7d6
- made mdrun -seppot work again · 4b1da59e
  Berk Hess authored Oct 14, 2009
  
  4b1da59e
Oct 05, 2009
- fixed dependencies of libgmxana (so that dlopen works) · 42a5eb62
  Roland Schulz authored Oct 05, 2009
  
  42a5eb62
- sqrt was wrong. because both for F_G96BONDS and F_BONDS the equilibrium distance is saved. · ad86c9bd
  Roland Schulz authored Oct 05, 2009
  
  ad86c9bd
Oct 01, 2009
- fixed pdb2gmx bug when all hydrogens in the N-terminus are supposed to be in separate charge groups · 7fc78c18
  Berk Hess authored Oct 01, 2009
  
  7fc78c18
- corrected g_sgangle y-axis unit · 95b616cc
  Berk Hess authored Oct 01, 2009
  
  95b616cc
Sep 30, 2009
- fixed v-site pbc bug with charge groups consisting ofonly multiple v-sites · 518b0706
  Berk Hess authored Sep 30, 2009
  
  518b0706
Sep 16, 2009
- fixed setting of bF boolean in trxframe · bb50c6a3
  Berk Hess authored Sep 16, 2009
  
  bb50c6a3
Sep 14, 2009
- removed unnecessary restrictions on pme_order · 8162bc4f
  Berk Hess authored Sep 14, 2009
  
  8162bc4f
Sep 09, 2009
- made the nodecomm setup smarter · 67b73a6d
  Berk Hess authored Sep 09, 2009
  
  67b73a6d
Sep 04, 2009
- fixed incorrect mindist output for last residue with g_mindist -or · 80574071
  Berk Hess authored Sep 04, 2009
  
  80574071
- fixed g_nmens not writing trajectories · 66fda568
  Berk Hess authored Sep 04, 2009
  
  66fda568
- now also checks for too large file offsets when HAVE_FSEEKO is not defined · 94201c41
  Berk Hess authored Sep 04, 2009
  
  94201c41
Sep 03, 2009
- fixed compiler warnings · 5f9d89ee
  Berk Hess authored Sep 03, 2009
  
  5f9d89ee