| 2012-11-26 |
David van der Spoel | Fixes #1035 NaN in g_cluster output.
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commit | commitdiff | tree |
| 2012-11-20 |
David van der Spoel | Fixes bug in g_hbond that makes it produce fatal error.
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commit | commitdiff | tree |
| 2012-10-21 |
David van der Spoel | Fixed Bug #593 about memory hole in trjcat.
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commit | commitdiff | tree |
| 2012-10-04 |
David van der Spoel | Set return value to FALSE (0) in estimate_dt in libxdrf.c
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commit | commitdiff | tree |
| 2012-09-07 |
David van der Spoel | Adapted NMR related data to new pdb format.
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commit | commitdiff | tree |
| 2012-09-04 |
David van der Spoel | Made tutorial slightly less confusing.
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commit | commitdiff | tree |
| 2012-08-16 |
David van der Spoel | Optional computation of fluct. props in g_energy. Fixes...
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commit | commitdiff | tree |
| 2012-06-21 |
David van der Spoel | Fixes #961 - Shake reports wrong error
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commit | commitdiff | tree |
| 2012-01-04 |
David van der Spoel | Introduced fatal error in grompp for incorrect use...
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commit | commitdiff | tree |
| 2011-09-21 |
David van der Spoel | Commented out part of this new program that was not...
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commit | commitdiff | tree |
| 2011-09-21 |
David van der Spoel | Fixed documentation issue described in redmine issue...
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commit | commitdiff | tree |
| 2011-09-21 |
David van der Spoel | Fixed documentation issue described in redmine issue...
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commit | commitdiff | tree |
| 2011-09-19 |
David van der Spoel | Fixed compilation issues
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commit | commitdiff | tree |
| 2011-09-19 |
David van der Spoel | Resolved gerrit issue https://gerrit.gromacs.org/#change,126
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commit | commitdiff | tree |
| 2011-09-13 |
David van der Spoel | Added warning line.
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commit | commitdiff | tree |
| 2011-05-23 |
David van der Spoel | Re-implemented the fluctuation analysis, based on Enthalpy...
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commit | commitdiff | tree |
| 2011-04-10 |
David van der Spoel | Merge branch 'release-4-5-patches' of git.gromacs.org...
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commit | commitdiff | tree |
| 2011-04-10 |
David van der Spoel | Added g_hydorder.1 man page.
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commit | commitdiff | tree |
| 2011-04-06 |
David van der Spoel | Fixed header for gmx_conect_init
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commit | commitdiff | tree |
| 2011-04-04 |
David van der Spoel | New entry
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commit | commitdiff | tree |
| 2011-01-22 |
David van der Spoel | Fixed bug 678 which was due to calling gmx_fatal without...
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commit | commitdiff | tree |
| 2010-12-23 |
David van der Spoel | Fixed bug in statistics which did not allow fitting...
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commit | commitdiff | tree |
| 2010-12-11 |
David van der Spoel | Merge branch 'release-4-5-patches' of git.gromacs.org...
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commit | commitdiff | tree |
| 2010-12-11 |
David van der Spoel | Added 1 quote.
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commit | commitdiff | tree |
| 2010-11-28 |
David van der Spoel | Fixed bugzilla 616 about formatting in the help text.
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commit | commitdiff | tree |
| 2010-11-18 |
David van der Spoel | Made printing in check_multi_init conditional, depending...
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commit | commitdiff | tree |
| 2010-10-28 |
David van der Spoel | Merge branch 'release-4-5-patches' of git.gromacs.org...
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commit | commitdiff | tree |
| 2010-10-08 |
David van der Spoel | Merge branch 'release-4-5-patches' of git.gromacs.org...
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commit | commitdiff | tree |
| 2010-09-28 |
David van der Spoel | Re-added g_kinetics to src/tools/Makefile.am
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commit | commitdiff | tree |
| 2010-09-24 |
David van der Spoel | Updated to reflect bug 557.
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commit | commitdiff | tree |
| 2010-09-16 |
David van der Spoel | Corrected name of one of the developers listed in header.
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commit | commitdiff | tree |
| 2010-09-14 |
David van der Spoel | Fixed bug 553 by checking whether an atom name is longer...
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commit | commitdiff | tree |
| 2010-09-12 |
David van der Spoel | Fixed demo to work with new pdb2gmx that requires two...
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commit | commitdiff | tree |
| 2010-08-25 |
David van der Spoel | Made genrestr -constr to produce constraints of type...
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commit | commitdiff | tree |
| 2010-08-22 |
David van der Spoel | Fixed bug 417.
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commit | commitdiff | tree |
| 2010-08-19 |
David van der Spoel | Fixes more misery in function skipstr, where pointers...
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commit | commitdiff | tree |
| 2010-08-19 |
David van der Spoel | Added two missing include files. Fixed horrible coding...
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commit | commitdiff | tree |
| 2010-08-04 |
David van der Spoel | Fixed reuse of variable as temp variable before printing...
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commit | commitdiff | tree |
| 2010-08-03 |
David van der Spoel | Fixed bug 487 according to provided patch.
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commit | commitdiff | tree |
| 2010-08-03 |
David van der Spoel | Fixed documentation text according to bugzilla 486
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commit | commitdiff | tree |
| 2010-08-01 |
David van der Spoel | Merge branch 'release-4-5-patches' of git.gromacs.org...
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commit | commitdiff | tree |
| 2010-08-01 |
David van der Spoel | Moved pdb2top.h from src/kernel to include to allow...
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commit | commitdiff | tree |
| 2010-07-31 |
David van der Spoel | Renamed typename to my_typename in index.c since typename...
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commit | commitdiff | tree |
| 2010-07-15 |
David van der Spoel | Fixed compilation issue corresponding to bug 468
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commit | commitdiff | tree |
| 2010-07-13 |
David van der Spoel | Fixed bug 466 by commenting out the offending lines...
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commit | commitdiff | tree |
| 2010-07-08 |
David van der Spoel | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-07-08 |
David van der Spoel | Added bondedtypes section to rtp files. It might be...
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commit | commitdiff | tree |
| 2010-07-03 |
David van der Spoel | Fixed include statements such that double precision...
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commit | commitdiff | tree |
| 2010-07-02 |
David van der Spoel | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-07-02 |
David van der Spoel | Made removing pbc non-static. This affects many analysis...
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commit | commitdiff | tree |
| 2010-07-02 |
David van der Spoel | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-07-02 |
David van der Spoel | Fixed bug http://bugzilla.gromacs.org/show_bug.cgi...
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commit | commitdiff | tree |
| 2010-06-30 |
David van der Spoel | Fixed http://bugzilla.gromacs.org/show_bug.cgi?id=457...
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commit | commitdiff | tree |
| 2010-06-30 |
David van der Spoel | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-06-30 |
David van der Spoel | Fixed bug in b-factors output by g_confrms. They were...
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commit | commitdiff | tree |
| 2010-06-27 |
David van der Spoel | Added missing argument step to trotter_update. How...
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commit | commitdiff | tree |
| 2010-06-27 |
David van der Spoel | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-06-27 |
David van der Spoel | Updated CMakeLists.txt in ngmx directory to exclude...
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commit | commitdiff | tree |
| 2010-06-27 |
David van der Spoel | Fixed many issues regarding to compilation with C+...
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commit | commitdiff | tree |
| 2010-06-18 |
David van der Spoel | Fixed Makefile.am leading to warnings.
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commit | commitdiff | tree |
| 2010-06-14 |
David van der Spoel | Fixed make_edi.c
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commit | commitdiff | tree |
| 2010-06-14 |
David van der Spoel | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-06-14 |
David van der Spoel | Added more fixes in comment texts, generously provided...
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commit | commitdiff | tree |
| 2010-06-12 |
David van der Spoel | Fixed a lot of spelling errors in comments and documentation...
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commit | commitdiff | tree |
| 2010-06-11 |
David van der Spoel | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-06-11 |
David van der Spoel | Fixed force field files for ATP in order to clear bug
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commit | commitdiff | tree |
| 2010-06-10 |
David van der Spoel | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-06-10 |
David van der Spoel | Made legend more or less work in g_chi. Don't know...
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commit | commitdiff | tree |
| 2010-06-10 |
David van der Spoel | Fixed SEGV in g_chi as described in bug 430.
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commit | commitdiff | tree |
| 2010-06-10 |
David van der Spoel | Added option -nopbc to g_rmsdist in order to fix
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commit | commitdiff | tree |
| 2010-06-10 |
David van der Spoel | Pedantic change in the check whether a filename is...
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commit | commitdiff | tree |
| 2010-06-10 |
David van der Spoel | Renamed some programs to follow the g_ doctrine: luck...
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commit | commitdiff | tree |
| 2010-06-10 |
David van der Spoel | Cleaned up and renamed files in ngmx directory to better...
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commit | commitdiff | tree |
| 2010-06-10 |
David van der Spoel | Renamed some files in a roundabout way to adhere to...
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commit | commitdiff | tree |
| 2010-06-10 |
David van der Spoel | Removed average.c, that functionality is now in g_analyze.
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commit | commitdiff | tree |
| 2010-06-10 |
David van der Spoel | Fixed strange typo in gmx_dih.c
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commit | commitdiff | tree |
| 2010-06-06 |
David van der Spoel | Moved warning message in add_atomtype to be printed...
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commit | commitdiff | tree |
| 2010-06-03 |
David van der Spoel | Made x2top (very) slightly functional again. Still...
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commit | commitdiff | tree |
| 2010-06-02 |
David van der Spoel | Changed error message for settle problems, such that...
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commit | commitdiff | tree |
| 2010-06-02 |
David van der Spoel | Added explicit angle in ACE declaration in gromacs...
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commit | commitdiff | tree |
| 2010-06-02 |
David van der Spoel | Fixed type in gmx_morph.c: efTRO -> efTRX which lead...
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commit | commitdiff | tree |
| 2010-06-02 |
David van der Spoel | Fixed bug 396. In fact it was already fixed partly.
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commit | commitdiff | tree |
| 2010-05-25 |
David van der Spoel | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-05-25 |
David van der Spoel | Added one more!
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commit | commitdiff | tree |
| 2010-05-21 |
David van der Spoel | Fixed compilation warnings and removed spurious C+...
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commit | commitdiff | tree |
| 2010-05-20 |
David van der Spoel | Made g_analyze compile again, but ot link yet.
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commit | commitdiff | tree |
| 2010-05-19 |
David van der Spoel | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-05-19 |
David van der Spoel | Added check in read_pdb for existence of t_resinfo...
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commit | commitdiff | tree |
| 2010-05-18 |
David van der Spoel | Added a cool quote, and removed two comma's in openmp...
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commit | commitdiff | tree |
| 2010-05-16 |
David van der Spoel | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-05-16 |
David van der Spoel | Fixed scattering function code in g_rdf. A new file...
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commit | commitdiff | tree |
| 2010-04-30 |
David van der Spoel | Added one
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commit | commitdiff | tree |
| 2010-04-04 |
David van der Spoel | Added one.
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commit | commitdiff | tree |
| 2010-04-04 |
David van der Spoel | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-03-12 |
David van der Spoel | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-03-12 |
David van der Spoel | Added flush after writing to debug file
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commit | commitdiff | tree |
| 2010-02-14 |
David van der Spoel | Added function to increase the array sizes in a t_atoms...
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commit | commitdiff | tree |
| 2010-02-13 |
David van der Spoel | Replaced some strcpy by strncpy to avoid overflows.
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commit | commitdiff | tree |
| 2010-02-06 |
David van der Spoel | Replaced two strcpy by strncpy in pdbio.c to prevent...
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commit | commitdiff | tree |
| 2009-12-14 |
David van der Spoel | Changed atomnumber for OS (opls_179, opls_180) to 8...
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commit | commitdiff | tree |
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