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2010-05-06	Berk Hess	fixed some details for nstcalcenergy>1	commit \| commitdiff \| tree
2010-05-04	Berk Hess	fixed compiler warning	commit \| commitdiff \| tree
2010-05-03	Berk Hess	added some explanation	commit \| commitdiff \| tree
2010-04-30	Berk Hess	corrected pme gather flop count from 12 to 6	commit \| commitdiff \| tree
2010-04-30	Berk Hess	fixed rest cycle count in serial	commit \| commitdiff \| tree
2010-04-30	Berk Hess	fixed multiple print of run termination message	commit \| commitdiff \| tree
2010-04-30	Berk Hess	fixed segv in energy file reading	commit \| commitdiff \| tree
2010-04-29	Berk Hess	changed the PME particle communication buffer region...	commit \| commitdiff \| tree
2010-04-29	Berk Hess	fixed posres allocation issue	commit \| commitdiff \| tree
2010-04-28	Berk Hess	fixed the grompp -e option and added notes on checkpoint...	commit \| commitdiff \| tree
2010-04-26	Berk Hess	only master mdrun now prints the output file renaming...	commit \| commitdiff \| tree
2010-04-07	Berk Hess	fixed segv with FE and DD without perturbed charges	commit \| commitdiff \| tree
2010-04-06	Berk Hess	added lambda to the dhdl.xvg subtitle	commit \| commitdiff \| tree
2010-04-06	Berk Hess	t_atoms_set_resinfo now sets rtp to NULL	commit \| commitdiff \| tree
2010-04-06	Berk Hess	corrected pdb2gmx rtp print conditional	commit \| commitdiff \| tree
2010-04-01	Berk Hess	added check for NM and constraints	commit \| commitdiff \| tree
2010-03-30	Berk Hess	deprecated the Encad force field	commit \| commitdiff \| tree
2010-03-30	Berk Hess	pdb2gmx now sorts the force field alphabetically	commit \| commitdiff \| tree
2010-03-30	Berk Hess	pdb2gmx now also keeps the residue names CYS, HEM and HIS	commit \| commitdiff \| tree
2010-03-24	Berk Hess	made g_dist work with groups of a single vsite	commit \| commitdiff \| tree
2010-03-23	Berk Hess	fixed some valgrind warnings	commit \| commitdiff \| tree
2010-03-12	Berk Hess	fixed non terminated resname in pdb2gmx	commit \| commitdiff \| tree
2010-03-11	Berk Hess	clarified checkpoint checksum mismatch messages	commit \| commitdiff \| tree
2010-03-11	Berk Hess	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2010-03-11	Berk Hess	added missing include	commit \| commitdiff \| tree
2010-03-11	Berk Hess	shortened too long energy names in md.log	commit \| commitdiff \| tree
2010-03-10	Berk Hess	fixed segv with NH and pd	commit \| commitdiff \| tree
2010-03-10	Berk Hess	fixed hint in pdb2gmx warning	commit \| commitdiff \| tree
2010-03-09	Berk Hess	added checksums for mdrun xvg output files	commit \| commitdiff \| tree
2010-03-09	Berk Hess	fixed g_dipolea averaging descriptions	commit \| commitdiff \| tree
2010-03-09	Berk Hess	minor fixes for last checkpoint update	commit \| commitdiff \| tree
2010-03-08	Berk Hess	made mdrun file appending default and added checks...	commit \| commitdiff \| tree
2010-03-05	Berk Hess	added gmx_fatal_collective and removed gmx_fatal.h...	commit \| commitdiff \| tree
2010-03-05	Berk Hess	genbox can now insert multi-residue molecules	commit \| commitdiff \| tree
2010-03-05	Berk Hess	fixed bug in constraints with DD, vacuum and nc=2	commit \| commitdiff \| tree
2010-03-04	Berk Hess	grouped VV conditionals into one conditional	commit \| commitdiff \| tree
2010-03-04	Berk Hess	fixed memory corruption with DD, twin-range and constraints...	commit \| commitdiff \| tree
2010-03-02	Berk Hess	added option to init_warning to turn all warnings into...	commit \| commitdiff \| tree
2010-03-02	Berk Hess	moved all global variables for input file checking...	commit \| commitdiff \| tree
2010-03-01	Berk Hess	split off warninp.c with input reading warning routines...	commit \| commitdiff \| tree
2010-03-01	Berk Hess	added charge group size check to grompp	commit \| commitdiff \| tree
2010-03-01	Berk Hess	split off chargegroup.c from pbc.c and tpi.c from minimize.c	commit \| commitdiff \| tree
2010-03-01	Berk Hess	corrected nrdf of frozen settled molecules	commit \| commitdiff \| tree
2010-02-25	Berk Hess	another precision correction for g_bar	commit \| commitdiff \| tree
2010-02-25	Berk Hess	corrected the precision of the g_bar output	commit \| commitdiff \| tree
2010-02-24	Berk Hess	fixed pull constraint memory error causing always 100...	commit \| commitdiff \| tree
2010-02-24	Berk Hess	fixed incorrect wallcycle count for update	commit \| commitdiff \| tree
2010-02-24	Berk Hess	fixed checkpoints not being written	commit \| commitdiff \| tree
2010-02-22	Berk Hess	g_bar now takes correlations along lambda into account...	commit \| commitdiff \| tree
2010-02-22	Berk Hess	added slope print for g_energy -sum	commit \| commitdiff \| tree
2010-02-22	Berk Hess	corrected NH variables when reading old tpx and cpt...	commit \| commitdiff \| tree
2010-02-17	Berk Hess	some clean-up in the VV code in do_md and fixed the...	commit \| commitdiff \| tree
2010-02-17	Berk Hess	synchronized checkpointing and termination with mdrun...	commit \| commitdiff \| tree
2010-02-16	Berk Hess	fixed a typo in an error message	commit \| commitdiff \| tree
2010-02-16	Berk Hess	mdrun now also checks -npme with non-parallel compilation	commit \| commitdiff \| tree
2010-02-16	Berk Hess	added check for mdrun -dd and -npme without parallel...	commit \| commitdiff \| tree
2010-02-16	Berk Hess	fixed global signaling with VV	commit \| commitdiff \| tree
2010-02-15	Berk Hess	collected all the mdrun parallel signals into one data...	commit \| commitdiff \| tree
2010-02-15	Berk Hess	fixed deadlocks during checkpointing and termination	commit \| commitdiff \| tree
2010-02-15	Berk Hess	made mdrun npme guessing work more consistently	commit \| commitdiff \| tree
2010-02-15	Berk Hess	fixed output size estimates for energy and dhdl files	commit \| commitdiff \| tree
2010-02-15	Berk Hess	made read_xvg ignore a last non newline terminated...	commit \| commitdiff \| tree
2010-02-12	Berk Hess	fixed possible mdrun repetitive warning print with...	commit \| commitdiff \| tree
2010-02-12	Berk Hess	fixed temperature issue introduced in the last commit	commit \| commitdiff \| tree
2010-02-11	Berk Hess	made genion operate on the last solvent entry in top...	commit \| commitdiff \| tree
2010-02-10	Berk Hess	replaced the greek xvg symbol escape sequences in gmxlib...	commit \| commitdiff \| tree
2010-02-10	Berk Hess	made g_bar read the temperature for the dhdl.xvg files	commit \| commitdiff \| tree
2010-02-10	Berk Hess	changed -xvgr bool option to -xvg enum xmgrace/xmgr...	commit \| commitdiff \| tree
2010-02-09	Berk Hess	fixed incorrect virial when nstcalcenergy>0 and epc=no	commit \| commitdiff \| tree
2010-02-08	Berk Hess	changed g_energy -aver to print the average iso the sum	commit \| commitdiff \| tree
2010-02-08	Berk Hess	fixed drift in g_energy, broke a few commits ago	commit \| commitdiff \| tree
2010-02-08	Berk Hess	introduced STEPSTRSIZE for printing gmx_large_int_t	commit \| commitdiff \| tree
2010-02-08	Berk Hess	changed g_energy and g_bar error estimation to average...	commit \| commitdiff \| tree
2010-02-05	Berk Hess	cleaned up the g_energy energy storage and added error...	commit \| commitdiff \| tree
2010-02-04	Berk Hess	added unit for g_energy -sum	commit \| commitdiff \| tree
2010-02-04	Berk Hess	added missing include	commit \| commitdiff \| tree
2010-02-04	Berk Hess	made i/o error checking in gmxcpp stricter	commit \| commitdiff \| tree
2010-02-04	Berk Hess	fixed a memory leak in grompp cmap reading	commit \| commitdiff \| tree
2010-02-04	Berk Hess	removed commented out code in pdb2top	commit \| commitdiff \| tree
2010-02-04	Berk Hess	made VV bufstate reallocation cleaner	commit \| commitdiff \| tree
2010-02-03	Berk Hess	fgets2 now generates a fatal error when a line is longer...	commit \| commitdiff \| tree
2010-02-03	Berk Hess	made a fatal error message on the .vsd database more...	commit \| commitdiff \| tree
2010-02-03	Berk Hess	fixed bug in previous commit of pdb2top.c	commit \| commitdiff \| tree
2010-02-03	Berk Hess	Removed FF.dat	commit \| commitdiff \| tree
2010-02-03	Berk Hess	updated Gromos c-termini databases for pdb2gmx changes	commit \| commitdiff \| tree
2010-02-03	Berk Hess	fixed replace and add issues in pdb2gmx termini processing	commit \| commitdiff \| tree
2010-02-03	Berk Hess	renamed ga2la_home to ga2la_get_home, added ga2la_is_home	commit \| commitdiff \| tree
2010-02-02	Berk Hess	fixed incorrect water H type in gmx spc.itp spce.itp...	commit \| commitdiff \| tree
2010-02-02	Berk Hess	fixed bug in pdb2gmx tdb delete processing	commit \| commitdiff \| tree
2010-02-02	Berk Hess	fixed crash with vsites and PD	commit \| commitdiff \| tree
2010-02-02	Berk Hess	fixed crash with vsites and PD	commit \| commitdiff \| tree
2010-02-02	Berk Hess	fixed segv in bcast_state with etc=v-rescale and particle...	commit \| commitdiff \| tree
2010-02-01	Berk Hess	TER entries in pdb file now get translated into chain...	commit \| commitdiff \| tree
2010-02-01	Berk Hess	the c-termini databases can now retain OXT instead...	commit \| commitdiff \| tree
2010-02-01	Berk Hess	pdb2gmx can now rename and delete atoms form the input...	commit \| commitdiff \| tree
2010-01-29	Berk Hess	changed mdrun option -resethmaxh to -resethway and...	commit \| commitdiff \| tree
2010-01-29	Berk Hess	resolved incorrect symtab string free in pdb2gmx	commit \| commitdiff \| tree
2010-01-28	Berk Hess	implemented force field atom renaming files for pdb2gmx	commit \| commitdiff \| tree
2010-01-28	Berk Hess	added hidden option -resethmaxh to mdrun	commit \| commitdiff \| tree
2010-01-28	Berk Hess	pdb2gmx now checks for the existence of the water model...	commit \| commitdiff \| tree
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