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

biod.pnpi.spb.ru / alexxy / gromacs.git / search

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
2011-08-25	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	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
2011-02-16	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
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
2010-09-21	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
2010-09-17	Carsten Kutzner	Fixed reproducibility of g_pme_error results in parallel	commit \| commitdiff \| tree
2010-09-14	Carsten Kutzner	Removed unused code from g_pme_error	commit \| commitdiff \| tree
2010-09-01	Carsten Kutzner	Fixed make_edi when no fitting was done in g_covar	commit \| commitdiff \| tree
2010-07-22	Carsten Kutzner	Removed // comment in qm_orca.c	commit \| commitdiff \| tree
2010-07-14	Carsten Kutzner	Fixed several minor issues in ED/flooding module	commit \| commitdiff \| tree
2010-07-12	Carsten Kutzner	g_tune_pme now recalculates scaling factors from actual...	commit \| commitdiff \| tree
2010-06-29	Carsten Kutzner	add -cpnum support to g_tune_pme	commit \| commitdiff \| tree
2010-06-28	Carsten Kutzner	moved error-check after logfile parsing	commit \| commitdiff \| tree
2010-06-25	Carsten Kutzner	Parse stderr of tuning runs to catch fatal errors which...	commit \| commitdiff \| tree
2010-06-25	Carsten Kutzner	hidden -passall option can be used to add extra strings...	commit \| commitdiff \| tree
2010-06-24	Carsten Kutzner	speed up tuning for large numbers of processes	commit \| commitdiff \| tree
2010-06-24	Carsten Kutzner	try to avoid weird PME/PP combinations in g_tune_pme	commit \| commitdiff \| tree
2010-06-22	Carsten Kutzner	g_tune_pme now also updates rlistlong etc.	commit \| commitdiff \| tree
2010-06-21	Carsten Kutzner	g_tune_pme: add option to choose how nprocs is passed...	commit \| commitdiff \| tree
2010-06-17	Carsten Kutzner	Merge branch 'master' of git.gromacs.org:gromacs	commit \| commitdiff \| tree
2010-06-17	Carsten Kutzner	fixed tuning for loadleveler and updated it to modified...	commit \| commitdiff \| tree
2010-06-16	Carsten Kutzner	fixed g_tune_pme for the use with IBM's poe	commit \| commitdiff \| tree
2010-06-08	Carsten Kutzner	fixed continuation runs with essential dynamics	commit \| commitdiff \| tree
2010-06-04	Carsten Kutzner	removed todo item	commit \| commitdiff \| tree
2010-06-04	Carsten Kutzner	fixed tuning with checkpoint files	commit \| commitdiff \| tree
2010-06-04	Carsten Kutzner	fixed file appending for essential dynamics output...	commit \| commitdiff \| tree
2010-06-04	Carsten Kutzner	fixed -deffnm option for g_tune_pme	commit \| commitdiff \| tree
2010-04-23	Carsten Kutzner	Merge branch 'master' of git.gromacs.org:gromacs	commit \| commitdiff \| tree
2010-04-23	Carsten Kutzner	fixed segv's in gmx_cluster when used with xpm input...	commit \| commitdiff \| tree
2010-02-03	Carsten Kutzner	Updated edsam.h	commit \| commitdiff \| tree
2010-02-03	Carsten Kutzner	Removed useless code in dd_make_local_group_indices	commit \| commitdiff \| tree
2010-01-26	Carsten Kutzner	Fixed segv in make_edi when no reference structure...	commit \| commitdiff \| tree
2010-01-26	Carsten Kutzner	Fixed segv in make_edi when no reference structure...	commit \| commitdiff \| tree
2010-01-18	Carsten Kutzner	Resubmitted changes that were accidentally undone by...	commit \| commitdiff \| tree
2010-01-13	Carsten Kutzner	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2010-01-13	Carsten Kutzner	Moved routines that collect group coords for comparison...	commit \| commitdiff \| tree
2009-12-21	Carsten Kutzner	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-12-21	Carsten Kutzner	Essential dynamics: fixed segfault when using sd2 integrator	commit \| commitdiff \| tree
2009-12-21	Carsten Kutzner	Essential dynamics: fixed segfault when using sd2 integrator	commit \| commitdiff \| tree
2009-11-30	Carsten Kutzner	g_tune_pme now does proper cleanup also with pull simulations	commit \| commitdiff \| tree
2009-10-21	Carsten Kutzner	g_tune_pme now also accepts < 3 nodes, also outputs...	commit \| commitdiff \| tree
2009-10-12	Carsten Kutzner	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-10-12	Carsten Kutzner	cycle counters can now be reset by a (hidden) mdrun...	commit \| commitdiff \| tree
2009-09-16	Carsten Kutzner	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-09-16	Carsten Kutzner	Fixed format conversions in gmx_tune_pme.c	commit \| commitdiff \| tree
2009-09-07	Carsten Kutzner	Edsam: Added the possibility to flood towards a certain...	commit \| commitdiff \| tree
2009-08-11	Carsten Kutzner	Fixed uninitialized variable in gmx_tune_pme.c	commit \| commitdiff \| tree
2009-07-30	Carsten Kutzner	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-07-29	Carsten Kutzner	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-07-28	Carsten Kutzner	set init_step on pme only nodes when counter resetting...	commit \| commitdiff \| tree
2009-07-27	Carsten Kutzner	Counter resetting also on the PME only nodes	commit \| commitdiff \| tree
2009-07-16	Carsten Kutzner	Check md.log to ensure GMX_RESET_COUNTERS was passed...	commit \| commitdiff \| tree
2009-07-15	Carsten Kutzner	Check whether mpirun accepts -x option	commit \| commitdiff \| tree
2009-07-15	Carsten Kutzner	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-07-15	Carsten Kutzner	Several improvements to gmx_tune_pme	commit \| commitdiff \| tree
2009-07-07	Carsten Kutzner	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-07-07	Carsten Kutzner	Removed unused m_rvec* functions in vec.h (unneeded...	commit \| commitdiff \| tree
2009-07-07	Carsten Kutzner	Made the optional GMX_BARRIERS work with separate PME...	commit \| commitdiff \| tree
2009-07-06	Carsten Kutzner	Output the correct number of files in read_tpr_pullxf_files	commit \| commitdiff \| tree
2009-06-23	Carsten Kutzner	Fixed check_oo memory corruption problem	commit \| commitdiff \| tree
2009-06-22	Carsten Kutzner	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-06-19	Carsten Kutzner	Removed all static variables in edsam.c	commit \| commitdiff \| tree

Local GROMACS mirror with custom stuff

RSS Atom