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

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

[alexxy/gromacs.git] / src / mdlib / coupling.c

2010-08-25	Rossen Apostolov	Redefine the default boolean type to gmx_bool.	blob \| commitdiff \| raw
2010-08-21	Erik Lindahl	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-19	Michael Shirts	Additional fixes to the nsttcouple and nstpcouple worki...	blob \| commitdiff \| raw \| diff to current
2010-08-18	Erik Lindahl	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-18	Michael Shirts	Merge branch 'release-4-5-patches' of git@git.gromacs...	blob \| commitdiff \| raw \| diff to current
2010-08-18	Berk Hess	removed the bNEMD boolean from the main MD loop and...	blob \| commitdiff \| raw \| diff to current
2010-08-17	Erik Lindahl	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-17	Michael Shirts	Merge branch 'release-4-5-patches' of git@git.gromacs...	blob \| commitdiff \| raw \| diff to current
2010-08-17	Berk Hess	added function rescale_velocities	blob \| commitdiff \| raw \| diff to current
2010-08-03	Berk Hess	made vrescale and Berendsen tcouple work with VV, altho...	blob \| commitdiff \| raw \| diff to current
2010-07-30	Erik Lindahl	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-07-30	Berk	added mdp parameters nsttcouple and nstpcouple	blob \| commitdiff \| raw \| diff to current
2010-07-10	Michael Shirts	Fixed minor formatting conflict.	blob \| commitdiff \| raw \| diff to current
2010-06-30	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-28	Berk Hess	added include update.h to coupling.c	blob \| commitdiff \| raw \| diff to current
2010-06-27	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-27	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-27	Michael Shirts	*Started to add support of nstcalcenergy to vv versions...	blob \| commitdiff \| raw \| diff to current
2010-06-20	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-20	Michael Shirts	Eliminating the nstcalc issue with vv -- it should...	blob \| commitdiff \| raw \| diff to current
2010-06-09	Gerrit Groenhof	Merge branch 'master' into qmmm	blob \| commitdiff \| raw \| diff to current
2010-04-27	Berk Hess	resolved merge conflicts	blob \| commitdiff \| raw \| diff to current
2010-03-02	Roland Schulz	Merge branch 'release-4-0-patches'	blob \| commitdiff \| raw \| diff to current
2010-02-05	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-02-04	Berk Hess	made VV bufstate reallocation cleaner	blob \| commitdiff \| raw \| diff to current
2010-02-03	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-02-03	Michael Shirts	Fix for memory error affecting parallel simulations...	blob \| commitdiff \| raw \| diff to current
2010-01-19	David van der Spoel	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-01-17	Michael Shirts	Revisions to harmonize velocity verlet with Berk's...	blob \| commitdiff \| raw \| diff to current
2010-01-13	Carsten Kutzner	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-01-11	Michael Shirts	changes the nnhchains name to nhchainlength	blob \| commitdiff \| raw \| diff to current
2010-01-11	Michael Shirts	Merge branch 'master' of git://git.gromacs.org/gromacs	blob \| commitdiff \| raw \| diff to current
2010-01-11	Berk Hess	made separate arrays for NH pressure variables	blob \| commitdiff \| raw \| diff to current
2010-01-07	Michael Shirts	Merge branch 'master' of git://git.gromacs.org/gromacs	blob \| commitdiff \| raw \| diff to current
2010-01-05	Roland Schulz	Undo Michael's accidental commits with:	blob \| commitdiff \| raw \| diff to current
2010-01-04	Michael Shirts	Commented out some checking code useful for the future...	blob \| commitdiff \| raw \| diff to current
2010-01-04	Michael Shirts	Removed some legacy "#if 0" code.	blob \| commitdiff \| raw \| diff to current
2009-12-23	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-12-21	David van der Spoel	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-12-20	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-12-20	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-12-20	Michael Shirts	Fixed an issue with checkpointing not getting the first...	blob \| commitdiff \| raw \| diff to current
2009-12-19	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-12-19	Michael Shirts	Making the code thread safe (removing the static ints...	blob \| commitdiff \| raw \| diff to current
2009-12-17	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-12-06	Erik Lindahl	Merge branch 'release-4-0-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2009-12-05	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-12-04	Michael Shirts	Rewrite of the half-step ekin for velocity verlet,...	blob \| commitdiff \| raw \| diff to current
2009-11-23	Michael Shirts	Commenting cleanup.	blob \| commitdiff \| raw \| diff to current
2009-11-23	Michael Shirts	Apparently works with all the methods now, both with...	blob \| commitdiff \| raw \| diff to current
2009-11-22	Michael Shirts	Checking in code that does all but NPT average Ekin.	blob \| commitdiff \| raw \| diff to current
2009-11-20	Michael Shirts	Almost working now! not vv for average kinetic energy...	blob \| commitdiff \| raw \| diff to current
2009-11-19	Michael Shirts	Partway through with rationalization of different integ...	blob \| commitdiff \| raw \| diff to current
2009-11-18	Michael Shirts	Fix for kinetic average energy.	blob \| commitdiff \| raw \| diff to current
2009-11-16	Michael Shirts	Bugfixes for reformatting trotter setup.	blob \| commitdiff \| raw \| diff to current
2009-11-15	Michael Shirts	Changed the organization of trotter updates to make...	blob \| commitdiff \| raw \| diff to current
2009-11-14	Michael Shirts	Removed old trotter code	blob \| commitdiff \| raw \| diff to current
2009-11-14	Michael Shirts	changed setup of trotter decomposition to make it easie...	blob \| commitdiff \| raw \| diff to current
2009-11-05	Michael Shirts	Committing changes to have the arguments to compute_glo...	blob \| commitdiff \| raw \| diff to current
2009-11-04	Michael Shirts	Made functions accessed only in their own file static.	blob \| commitdiff \| raw \| diff to current
2009-10-25	Michael Shirts	nother bug fix	blob \| commitdiff \| raw \| diff to current
2009-10-25	Michael Shirts	added changes to take alpha out of the ir->opts. now...	blob \| commitdiff \| raw \| diff to current
2009-10-25	Michael Shirts	Made changes suggested by Berk.	blob \| commitdiff \| raw \| diff to current
2009-10-23	Berk Hess	made the v-rescale thermostat work with -nosum	blob \| commitdiff \| raw \| diff to current
2009-09-29	Michael Shirts	Fixes for parallel running	blob \| commitdiff \| raw \| diff to current
2009-09-28	Michael Shirts	Minor changes for bookeeping -- increased the NH chains...	blob \| commitdiff \| raw \| diff to current
2009-09-26	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-09-26	Michael Shirts	Now we are getting energy conservation with NPT, and...	blob \| commitdiff \| raw \| diff to current
2009-09-23	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-09-23	Michael Shirts	Code now almost conserves energy. I should investigate...	blob \| commitdiff \| raw \| diff to current
2009-09-19	Michael Shirts	Making more drastic changes to try to get a conserved...	blob \| commitdiff \| raw \| diff to current
2009-09-18	Michael Shirts	A number of changes to try to rationalize constraints...	blob \| commitdiff \| raw \| diff to current
2009-09-14	David van der Spoel	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-09-14	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-09-09	Michael Shirts	Merge branch 'master' of git://git.gromacs.org/gromacs	blob \| commitdiff \| raw \| diff to current
2009-09-09	Erik Lindahl	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-09-07	Michael Shirts	A number of changes to gromacs_mrs. Almost working...	blob \| commitdiff \| raw \| diff to current
2009-09-07	Roland Schulz	renamed gmx_step_t to gmx_large_int_t. gmx_large_int_t...	blob \| commitdiff \| raw \| diff to current
2009-08-21	Sander Pronk	Merge branch 'thread_mpi'. Threads should work for...	blob \| commitdiff \| raw \| diff to current
2009-07-14	Berk Hess	added mdp parameters nstcalcenergy and rlistlong and...	blob \| commitdiff \| raw \| diff to current
2009-06-04	Erik Lindahl	Removed Id tags from master branch since they will...	blob \| commitdiff \| raw \| diff to current
2009-06-02	hess	implemented exact v-rescale thermostating for small...	blob \| commitdiff \| raw \| diff to current
2009-02-02	hess	changed most step count variables from int to gmx_step_t	blob \| commitdiff \| raw \| diff to current
2008-10-09	hess	fixed incorrect factor PRESFAC in Parrinello-Rahman...	blob \| commitdiff \| raw \| diff to current
2008-10-09	hess	fixed incorrect factor PRESFAC in Parrinello-Rahman...	blob \| commitdiff \| raw \| diff to current
2008-10-09	hess	added missing coordinate scaling for Parrinello-Rahman...	blob \| commitdiff \| raw \| diff to current
2008-10-09	hess	added missing coordinate scaling for Parrinello-Rahman...	blob \| commitdiff \| raw \| diff to current
2008-09-26	hess	added limits for lambda with V-rescale to avoid crashes...	blob \| commitdiff \| raw \| diff to current
2008-09-26	hess	added limits for lambda with V-rescale to avoid crashes...	blob \| commitdiff \| raw \| diff to current
2008-08-11	hess	split the t_group struct into a gmx_ekindata_t struct...	blob \| commitdiff \| raw \| diff to current
2008-07-24	hess	implemented velocity rescaling thermostat and fixed...	blob \| commitdiff \| raw \| diff to current
2008-07-03	hess	removed the t_groups pointer from init_md which caused...	blob \| commitdiff \| raw \| diff to current
2008-06-10	hess	moved the Berendsen lambda initialization to a separate...	blob \| commitdiff \| raw \| diff to current
2008-04-11	hess	implemented checkpoint files	blob \| commitdiff \| raw \| diff to current
2008-02-13	hess	implemented box shape preservation for (semi)isotropic...	blob \| commitdiff \| raw \| diff to current
2008-01-04	hess	moved the sum_epot call into do_force, added dispcorr...	blob \| commitdiff \| raw \| diff to current
2007-11-27	hess	removed global variable stdlog	blob \| commitdiff \| raw \| diff to current
2007-11-15	hess	fixed more log prints	blob \| commitdiff \| raw \| diff to current
2007-09-13	hess	implemented automated nl update also for parrinello...	blob \| commitdiff \| raw \| diff to current
2007-04-18	hess	mdrun now print the conserved energy for NVT Nose-Hoove...	blob \| commitdiff \| raw \| diff to current
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