| 2011-05-30 |
Carsten Kutzner | Flooding as harm. restraint: Abort when origin position... |
commit | commitdiff | tree | snapshot |
| 2011-05-26 |
Justin A. Lemkul | Fixes to sugar dihedrals. |
commit | commitdiff | tree | snapshot |
| 2011-05-23 |
David van der... | Re-implemented the fluctuation analysis, based on Entha... |
commit | commitdiff | tree | snapshot |
| 2011-05-18 |
Rossen Apostolov | Fixed g_tcaf citation in html docs |
commit | commitdiff | tree | snapshot |
| 2011-05-17 |
Berk Hess | fixed minor memory leak with particle decomposition... |
commit | commitdiff | tree | snapshot |
| 2011-05-15 |
Roland Schulz | corrected typo: if(errno=EINVAL) |
commit | commitdiff | tree | snapshot |
| 2011-05-12 |
Berk Hess | removed memory allocation/free during constraining |
commit | commitdiff | tree | snapshot |
| 2011-05-11 |
Mark Abraham | Added reference to g_sas -h |
commit | commitdiff | tree | snapshot |
| 2011-05-11 |
Mark Abraham | Cleaned up g_sas help text |
commit | commitdiff | tree | snapshot |
| 2011-05-11 |
Justin A. Lemkul | Fixed typo. |
commit | commitdiff | tree | snapshot |
| 2011-05-10 |
Justin A. Lemkul | Fixed g_dipoles help description. Fixed spacing and... |
commit | commitdiff | tree | snapshot |
| 2011-05-10 |
Erik Marklund | Merge branch 'release-4-5-patches' of git@git.gromacs... |
commit | commitdiff | tree | snapshot |
| 2011-05-10 |
Erik Marklund | Increased debugging output |
commit | commitdiff | tree | snapshot |
| 2011-05-10 |
Erik Marklund | Fixed long standing bug where the merging resulted... |
commit | commitdiff | tree | snapshot |
| 2011-05-09 |
Mark Abraham | Added hint about calling trjconv more than once |
commit | commitdiff | tree | snapshot |
| 2011-05-09 |
Mark Abraham | Spaced out paragraphs in trjconv help |
commit | commitdiff | tree | snapshot |
| 2011-05-05 |
Erik Lindahl | Merge branch 'release-4-5-patches' of git.gromacs.org... |
commit | commitdiff | tree | snapshot |
| 2011-05-05 |
Erik Lindahl | Update doc to clarify that Amber nucleic params are... |
commit | commitdiff | tree | snapshot |
| 2011-05-02 |
Mark Abraham | Removed duplicate definition of md_print_warning() |
commit | commitdiff | tree | snapshot |
| 2011-05-02 |
Erik Marklund | Commented out re-declaration of md_print_warning() |
commit | commitdiff | tree | snapshot |
| 2011-05-02 |
Erik Marklund | Merge branch 'release-4-5-patches' of git@git.gromacs... |
commit | commitdiff | tree | snapshot |
| 2011-05-02 |
Erik Marklund | removed parentheses that caused problem with openmp |
commit | commitdiff | tree | snapshot |
| 2011-05-02 |
Erik Marklund | Changed isfinite() to combination of isinf() and isnan() |
commit | commitdiff | tree | snapshot |
| 2011-05-01 |
Mark Abraham | Fixed description of .mdp option to "h-bonds" |
commit | commitdiff | tree | snapshot |
| 2011-04-28 |
Justin A. Lemkul | Small fixes to mdp_opt.html |
commit | commitdiff | tree | snapshot |
| 2011-04-22 |
Sander Pronk | Better checks for pthread_setaffinity_np(). |
commit | commitdiff | tree | snapshot |
| 2011-04-22 |
Sander Pronk | Hard CPU affinity is set when Nthreads == Ncores. |
commit | commitdiff | tree | snapshot |
| 2011-04-21 |
Erik Marklund | Merge branch 'release-4-5-patches' of git@git.gromacs... |
commit | commitdiff | tree | snapshot |
| 2011-04-21 |
Erik Marklund | Fixed NaN/Inf in acf |
commit | commitdiff | tree | snapshot |
| 2011-04-21 |
Sander Pronk | Windows build fix. |
commit | commitdiff | tree | snapshot |
| 2011-04-21 |
Sander Pronk | Added one last missing header in md_support.c |
commit | commitdiff | tree | snapshot |
| 2011-04-21 |
Berk Hess | removed an natoms*natoms double loop in index.c |
commit | commitdiff | tree | snapshot |
| 2011-04-21 |
Sander Pronk | Fixed thread_mpi's Makefile.am to not include removed... |
commit | commitdiff | tree | snapshot |
| 2011-04-21 |
Sander Pronk | Added prototypes for functions in md_support.c to mdrun.h |
commit | commitdiff | tree | snapshot |
| 2011-04-20 |
Sander Pronk | Revert "NUMA aware memory allocators get called (for... |
commit | commitdiff | tree | snapshot |
| 2011-04-20 |
Sander Pronk | NUMA aware memory allocators get called (for Windows). |
commit | commitdiff | tree | snapshot |
| 2011-04-20 |
Sander Pronk | New thread_mpi library, with NUMA aware allocator for... |
commit | commitdiff | tree | snapshot |
| 2011-04-19 |
Justin A. Lemkul | Made Gromacs compile again. |
commit | commitdiff | tree | snapshot |
| 2011-04-19 |
Justin A. Lemkul | Small improvement to g_protonate, to use gmx_strdup... |
commit | commitdiff | tree | snapshot |
| 2011-04-16 |
Justin A. Lemkul | Standardized spacing of *.ff/ions.itp and fixed some... |
commit | commitdiff | tree | snapshot |
| 2011-04-14 |
Mark Abraham | Removed unnecessary #includes |
commit | commitdiff | tree | snapshot |
| 2011-04-14 |
Mark Abraham | Deleted duplicated code |
commit | commitdiff | tree | snapshot |
| 2011-04-14 |
Mark Abraham | Moved various support functions for do_md into mdlib |
commit | commitdiff | tree | snapshot |
| 2011-04-14 |
Mark Abraham | Moved iterated-constraints code into mdlib |
commit | commitdiff | tree | snapshot |
| 2011-04-14 |
Mark Abraham | Moved heuristic neighbor-list code into mdlib |
commit | commitdiff | tree | snapshot |
| 2011-04-14 |
Mark Abraham | Fixed code duplication |
commit | commitdiff | tree | snapshot |
| 2011-04-14 |
Mark Abraham | Fixed header #ifndef test |
commit | commitdiff | tree | snapshot |
| 2011-04-11 |
Justin A. Lemkul | Revision to previous commit: fixed typo and now bugs... |
commit | commitdiff | tree | snapshot |
| 2011-04-11 |
Justin A. Lemkul | Made g_protonate (partially) work. |
commit | commitdiff | tree | snapshot |
| 2011-04-10 |
Justin A. Lemkul | Added a few files to fix the build system. |
commit | commitdiff | tree | snapshot |
| 2011-04-10 |
David van der... | Merge branch 'release-4-5-patches' of git.gromacs.org... |
commit | commitdiff | tree | snapshot |
| 2011-04-10 |
David van der... | Added g_hydorder.1 man page. |
commit | commitdiff | tree | snapshot |
| 2011-04-08 |
Szilard Pall | fixed g_tune_pme to pass correctly boolean arguments... |
commit | commitdiff | tree | snapshot |
| 2011-04-07 |
Justin A. Lemkul | Revised wording in pdb2gmx.c, hopefully clearer now. |
commit | commitdiff | tree | snapshot |
| 2011-04-06 |
David van der... | Fixed header for gmx_conect_init |
commit | commitdiff | tree | snapshot |
| 2011-04-06 |
Justin A. Lemkul | Added documentation about proper use of pdb2gmx -ter. |
commit | commitdiff | tree | snapshot |
| 2011-04-04 |
David van der... | Merge branch 'release-4-5-patches' of git@git.gromacs... |
commit | commitdiff | tree | snapshot |
| 2011-04-04 |
David van der... | Removed superfluous file. |
commit | commitdiff | tree | snapshot |
| 2011-04-04 |
David van der... | Made new programs compile with gcc -pedantic. |
commit | commitdiff | tree | snapshot |
| 2011-04-04 |
David van der... | New entry |
commit | commitdiff | tree | snapshot |
| 2011-04-04 |
Justin Lemkul | A few more additions to wman.c to account for symbol... |
commit | commitdiff | tree | snapshot |
| 2011-04-04 |
David van der... | Added 1 analysis tool manual. |
commit | commitdiff | tree | snapshot |
| 2011-04-04 |
David van der... | Merge branch 'release-4-5-patches' into orderparm |
commit | commitdiff | tree | snapshot |
| 2011-04-04 |
David van der... | Latest fixes from Bjorn Steen Saethre |
commit | commitdiff | tree | snapshot |
| 2011-04-01 |
Sander Pronk | Fixed g_pme_error to use MPI, but not threads. |
commit | commitdiff | tree | snapshot |
| 2011-03-31 |
Berk Hess | fixed genbox -ci only filling part of triclinic boxes |
commit | commitdiff | tree | snapshot |
| 2011-03-30 |
Mark Abraham | Removed useless const qualifier |
commit | commitdiff | tree | snapshot |
| 2011-03-30 |
Mark Abraham | Suppressed Cygwin C-only compiler warnings |
commit | commitdiff | tree | snapshot |
| 2011-03-30 |
Justin Lemkul | Updated g_energy help information. |
commit | commitdiff | tree | snapshot |
| 2011-03-30 |
Carsten Kutzner | Checks for zero-mass atoms in ED, better ordering of... |
commit | commitdiff | tree | snapshot |
| 2011-03-26 |
Mark Abraham | Fixed g_cluster logic error |
commit | commitdiff | tree | snapshot |
| 2011-03-26 |
Mark Abraham | Made gmx_rmpbc_t object functions not segfault |
commit | commitdiff | tree | snapshot |
| 2011-03-26 |
Mark Abraham | Fixed matio.c sfree() that made DvdS cry. |
commit | commitdiff | tree | snapshot |
| 2011-03-25 |
Sander Pronk | Fixed deallocation bug in energy history checkpoint |
commit | commitdiff | tree | snapshot |
| 2011-03-24 |
Justin Lemkul | Fixed incorrect reference in g_tcaf. |
commit | commitdiff | tree | snapshot |
| 2011-03-24 |
David van der... | Added Bjorn's code, implemented running average filtering. |
commit | commitdiff | tree | snapshot |
| 2011-03-23 |
Justin Lemkul | Tons of small fixes to documentation. |
commit | commitdiff | tree | snapshot |
| 2011-03-22 |
Justin Lemkul | Lots of editorial fixes to descriptions, etc. to make... |
commit | commitdiff | tree | snapshot |
| 2011-03-22 |
Berk Hess | fixed replica exchange quantity consistency check |
commit | commitdiff | tree | snapshot |
| 2011-03-21 |
Rossen Apostolov | New maintenance release: 4.5.4 |
commit | commitdiff | tree | snapshot |
| 2011-03-21 |
Sander Pronk | The -version flag now prints more information. |
commit | commitdiff | tree | snapshot |
| 2011-03-21 |
Erik Marklund | Fixed warning arising from gmx_hbond.c |
commit | commitdiff | tree | snapshot |
| 2011-03-21 |
Rossen Apostolov | Fixed more real/double issues in gmx_density |
commit | commitdiff | tree | snapshot |
| 2011-03-21 |
Rossen Apostolov | Removed duplicated EXTRA_DIST entry in src/tools/Makefi... |
commit | commitdiff | tree | snapshot |
| 2011-03-21 |
Rossen Apostolov | Added back Template.mak. |
commit | commitdiff | tree | snapshot |
| 2011-03-21 |
Sander Pronk | Fixed real/double issue in gmx_density |
commit | commitdiff | tree | snapshot |
| 2011-03-21 |
Rossen Apostolov | Removed some template files from installation. |
commit | commitdiff | tree | snapshot |
| 2011-03-17 |
Sander Pronk | Various fixes for Windows builds. |
commit | commitdiff | tree | snapshot |
| 2011-03-16 |
Justin Lemkul | Made g_sgangle fatal error a bit more verbose. |
commit | commitdiff | tree | snapshot |
| 2011-03-16 |
Sander Pronk | mdrun -multi, multidir and replica exchange now exchang... |
commit | commitdiff | tree | snapshot |
| 2011-03-15 |
Sander Pronk | Multisim simulations now all stop when the first one... |
commit | commitdiff | tree | snapshot |
| 2011-03-14 |
Rossen Apostolov | g_options source files are now properly packaged |
commit | commitdiff | tree | snapshot |
| 2011-03-14 |
Berk Hess | fixed bd with bd_fric>0 making all coordinates 0 |
commit | commitdiff | tree | snapshot |
| 2011-03-14 |
Berk Hess | fixed precision of g_traj -com for large groups |
commit | commitdiff | tree | snapshot |
| 2011-03-11 |
Sander Pronk | Merge branch 'release-4-5-patches' of git.gromacs.org... |
commit | commitdiff | tree | snapshot |
| 2011-03-11 |
Berk Hess | add pdb2gmx check for multiple .ff directories |
commit | commitdiff | tree | snapshot |
| 2011-03-11 |
Berk Hess | fixed memory error in element setting in pdbio |
commit | commitdiff | tree | snapshot |
| 2011-03-11 |
Berk Hess | added histidine names for gen_vsite, fixes 706 |
commit | commitdiff | tree | snapshot |
| 2011-03-10 |
Sander Pronk | More allocation fixes for NUMA allocator. |
commit | commitdiff | tree | snapshot |
| 2011-03-10 |
Sander Pronk | Added documentation for multidir. |
commit | commitdiff | tree | snapshot |
| next |
biod.pnpi.spb.ru / alexxy / gromacs.git / shortlog