BioD PNPI Git Repos - alexxy/gromacs.git/search

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2014-01-11	Carsten Kutzner	Move essential dynamics / flooding code to separate...	commit \| commitdiff \| tree
2014-01-10	Carsten Kutzner	Read essential dynamics data from checkpoint at correct...	commit \| commitdiff \| tree
2014-01-05	Carsten Kutzner	Removed a few typos in three German quotes.	commit \| commitdiff \| tree
2013-12-26	Carsten Kutzner	Pass on default value of radstep in make_edi	commit \| commitdiff \| tree
2013-12-25	Carsten Kutzner	Essential dynamics: move bNeedDoEdsam evaluation to...	commit \| commitdiff \| tree
2013-12-23	Carsten Kutzner	Fixed essential dynamics (ED) continuation from .cpt...	commit \| commitdiff \| tree
2013-08-01	Carsten Kutzner	Properly finalize MPI on mdrun -version. Fixes #1313	commit \| commitdiff \| tree
2013-06-26	Carsten Kutzner	Fixed -npstring command line argument in g_tune_pme	commit \| commitdiff \| tree
2013-05-28	Carsten Kutzner	Fixed calculation of slab buffer size for flexible...	commit \| commitdiff \| tree
2013-05-28	Carsten Kutzner	Fix for a rare condition in flexible rotation potentials.	commit \| commitdiff \| tree
2013-05-27	Carsten Kutzner	Code cleanup in enforced rotation module, remove warnings.	commit \| commitdiff \| tree
2013-05-16	Carsten Kutzner	Choose the PBC image of each rotation group atom depending	commit \| commitdiff \| tree
2013-04-29	Carsten Kutzner	Evaluate enforced rotation potenial with Verlet, fixes...	commit \| commitdiff \| tree
2013-03-08	Carsten Kutzner	Essential dynamics: fixed legend in ED .xvg output...	commit \| commitdiff \| tree
2013-02-18	Carsten Kutzner	Made g_tune_pme work with 4.6 if user sets "-p" command...	commit \| commitdiff \| tree
2013-02-13	Carsten Kutzner	Fixed the MPI recognition string in g_tune_pme	commit \| commitdiff \| tree
2013-01-22	Carsten Kutzner	Moved a few comments back into position	commit \| commitdiff \| tree
2013-01-17	Carsten Kutzner	Added note about make_edi and flooding in ED paragraph	commit \| commitdiff \| tree
2013-01-16	Carsten Kutzner	Made g_tune_pme work correctly again with thread-MPI...	commit \| commitdiff \| tree
2013-01-14	Carsten Kutzner	Essential dynamics output file now in .xvg format	commit \| commitdiff \| tree
2012-12-20	Carsten Kutzner	Small fix for g_tune_pme	commit \| commitdiff \| tree
2012-12-20	Carsten Kutzner	Essential dynamics: fixed restarts when ED group has...	commit \| commitdiff \| tree
2012-11-06	Carsten Kutzner	Made g_tune_pme work correctly when ir->init_step > 0	commit \| commitdiff \| tree
2012-10-16	Carsten Kutzner	Made g_tune_pme read (ns/day) from 4.6 md.log output...	commit \| commitdiff \| tree
2012-10-16	Carsten Kutzner	Removed obsolete hint in error message.	commit \| commitdiff \| tree
2012-08-07	Carsten Kutzner	Fixed essential dynamics / flooding group PBC serial	commit \| commitdiff \| tree
2012-08-06	Carsten Kutzner	Fixed calculation of projection for STAR and/or SORI	commit \| commitdiff \| tree
2012-08-06	Carsten Kutzner	Added comment in get_structure about which structures...	commit \| commitdiff \| tree
2012-08-03	Carsten Kutzner	Fixed segv in essential dynamics module	commit \| commitdiff \| tree
2012-07-06	Carsten Kutzner	Enforced rotation: PBC/restart fix	commit \| commitdiff \| tree
2012-06-11	Carsten Kutzner	Small fix for g_tune_pme	commit \| commitdiff \| tree
2012-05-23	Carsten Kutzner	Revised g_tune_pme	commit \| commitdiff \| tree
2012-03-09	Carsten Kutzner	Merge "Improved warning note with DD and periodic molecules...	commit \| commitdiff \| tree
2012-01-23	Carsten Kutzner	New tool that extracts dye dynamics from trajectories	commit \| commitdiff \| tree
2011-12-20	Carsten Kutzner	Added -dhdl to tpr file list, fixes #855	commit \| commitdiff \| tree
2011-12-19	Carsten Kutzner	Enforced rotation	commit \| commitdiff \| tree
2011-11-22	Carsten Kutzner	Actually -cpi and -bcpo must not be identical	commit \| commitdiff \| tree
2011-10-31	Carsten Kutzner	Fixed bug #830 (segv in do_dssp)	commit \| commitdiff \| tree
2011-08-31	Carsten Kutzner	Remove segv in xpm2ps, fixes #611	commit \| commitdiff \| tree
2011-08-26	Carsten Kutzner	Remove segv in xpm2ps, fixes #611	commit \| commitdiff \| tree
2011-08-25	Carsten Kutzner	Instead of a segv, mdrun now gives an error msg if...	commit \| commitdiff \| tree
2011-08-02	Carsten Kutzner	Typo.	commit \| commitdiff \| tree
2011-07-29	Carsten Kutzner	Fixed calculation of max and min number of PME-only...	commit \| commitdiff \| tree
2011-07-11	Carsten Kutzner	Removed old-fashioned MPE logging code	commit \| commitdiff \| tree
2011-07-11	Carsten Kutzner	Added two missing headers	commit \| commitdiff \| tree
2011-07-06	Carsten Kutzner	Added globsig.h to include/types/Makefile.am	commit \| commitdiff \| tree
2011-05-30	Carsten Kutzner	Flooding as harm. restraint: Abort when origin position...	commit \| commitdiff \| tree
2011-03-30	Carsten Kutzner	Checks for zero-mass atoms in ED, better ordering of...	commit \| commitdiff \| tree
2011-03-03	Carsten Kutzner	Fixed wrong error message when using flooding code...	commit \| commitdiff \| tree
2011-03-01	Carsten Kutzner	Fixed bug #714: deprecated structure in gettimeofday	commit \| commitdiff \| tree
2011-02-25	Carsten Kutzner	Corrected output of a warning message.	commit \| commitdiff \| tree
2011-02-25	Carsten Kutzner	Added the -fix option to g_tune_pme for tuning of rcoulomb...	commit \| commitdiff \| tree
2011-02-17	Carsten Kutzner	Enforced rotation: fix compiler warning	commit \| commitdiff \| tree
2011-02-16	Carsten Kutzner	Merge branch 'release-4-5-patches'	commit \| commitdiff \| tree
2011-02-16	Carsten Kutzner	Merge branch 'release-4-5-patches' of git.gromacs.org...	commit \| commitdiff \| tree
2011-02-16	Carsten Kutzner	Fixed int overflow happening in genion when number...	commit \| commitdiff \| tree
2011-01-13	Carsten Kutzner	Enforced rotation: added fit type 'potential'	commit \| commitdiff \| tree
2011-01-04	Carsten Kutzner	Merge branch 'release-4-5-patches'	commit \| commitdiff \| tree
2010-12-02	Carsten Kutzner	Merge branch 'release-4-5-patches'	commit \| commitdiff \| tree
2010-11-30	Carsten Kutzner	Merge branch 'master' of git.gromacs.org:gromacs	commit \| commitdiff \| tree
2010-11-26	Carsten Kutzner	Enforced rotation: fixed torque calculation for FLEX...	commit \| commitdiff \| tree
2010-11-23	Carsten Kutzner	Merge branch 'master' of git.gromacs.org:gromacs	commit \| commitdiff \| tree
2010-11-23	Carsten Kutzner	Enforced rotation: code cleanup	commit \| commitdiff \| tree
2010-11-18	Carsten Kutzner	Better description of rotation options	commit \| commitdiff \| tree
2010-11-17	Carsten Kutzner	Removed unnecessary include	commit \| commitdiff \| tree
2010-11-17	Carsten Kutzner	Merge branch 'rotation'	commit \| commitdiff \| tree
2010-11-17	Carsten Kutzner	Merge branch 'release-4-5-patches'	commit \| commitdiff \| tree
2010-11-15	Carsten Kutzner	Merge branch 'rotation-4-5' into rotation	commit \| commitdiff \| tree
2010-11-15	Carsten Kutzner	Enforced rotation: define Gaussian norm	commit \| commitdiff \| tree
2010-11-15	Carsten Kutzner	Merge branch 'rotation-4-5' into rotation	commit \| commitdiff \| tree
2010-11-15	Carsten Kutzner	Enforced rotation: use the right tpx_version	commit \| commitdiff \| tree
2010-11-15	Carsten Kutzner	Enforced rotation: set the right tpx_version	commit \| commitdiff \| tree
2010-11-15	Carsten Kutzner	Merge branch 'release-4-5-patches' into rotation-4-5	commit \| commitdiff \| tree
2010-11-08	Carsten Kutzner	Merge branch 'master' into rotation	commit \| commitdiff \| tree
2010-11-08	Carsten Kutzner	Merge branch 'rotation-4-5' into rotation	commit \| commitdiff \| tree
2010-11-08	Carsten Kutzner	Enforced rotatin: Put in check for acos value; enhanced...	commit \| commitdiff \| tree
2010-11-08	Carsten Kutzner	Merge branch 'release-4-5-patches' into rotation-4-5	commit \| commitdiff \| tree
2010-11-05	Carsten Kutzner	Merge branch 'rotation-4-5' into rotation	commit \| commitdiff \| tree
2010-11-05	Carsten Kutzner	Flexible RMSD fitting is now optionally mass-weighted	commit \| commitdiff \| tree
2010-11-05	Carsten Kutzner	Print warning when reference file is set but could...	commit \| commitdiff \| tree
2010-11-05	Carsten Kutzner	Merge branch 'release-4-5-patches' into rotation-4-5	commit \| commitdiff \| tree
2010-11-04	Carsten Kutzner	Merge branch 'rotation-4-5' into rotation	commit \| commitdiff \| tree
2010-11-04	Carsten Kutzner	Doxygen comment for dd_make_local_rotation_groups	commit \| commitdiff \| tree
2010-11-04	Carsten Kutzner	Merge branch 'master' into rotation	commit \| commitdiff \| tree
2010-11-04	Carsten Kutzner	Merge branch 'release-4-5-patches' into rotation-4-5	commit \| commitdiff \| tree
2010-11-04	Carsten Kutzner	Merge branch 'rotation-4-5' into rotation	commit \| commitdiff \| tree
2010-11-04	Carsten Kutzner	Updated normalization factor	commit \| commitdiff \| tree
2010-10-29	Carsten Kutzner	Fixed segv in gmx_hbond	commit \| commitdiff \| tree
2010-10-22	Carsten Kutzner	Fixed segv in g_potential. Field output has now also...	commit \| commitdiff \| tree
2010-09-22	Carsten Kutzner	Merge branch 'rotation-4-5' into rotation	commit \| commitdiff \| tree
2010-09-22	Carsten Kutzner	Enforced rotation: corrected PBC treatment	commit \| commitdiff \| tree
2010-09-22	Carsten Kutzner	Merge branch 'rotation-4-5' into rotation	commit \| commitdiff \| tree
2010-09-22	Carsten Kutzner	Merge branch 'release-4-5-patches' into rotation-4-5	commit \| commitdiff \| tree
2010-09-21	Carsten Kutzner	Added missing #ifdef around MPI directive	commit \| commitdiff \| tree
2010-09-20	Carsten Kutzner	gmx_pme_error now uses at most all charges for the...	commit \| commitdiff \| tree
2010-09-20	Carsten Kutzner	Merge branch 'rotation-4-5' into rotation	commit \| commitdiff \| tree
2010-09-20	Carsten Kutzner	Enforced rotation: Issue a warning when actual box...	commit \| commitdiff \| tree
2010-09-20	Carsten Kutzner	Merge branch 'release-4-5-patches' into rotation-4-5	commit \| commitdiff \| tree
2010-09-17	Carsten Kutzner	Fixed reproducibility of g_pme_error results in parallel	commit \| commitdiff \| tree
2010-09-17	Carsten Kutzner	Merge branch 'rotation-4-5' into rotation	commit \| commitdiff \| tree
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