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

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

[alexxy/gromacs.git] / include / constr.h

2012-10-02	Szilard Pall	added Verlet scheme and NxN non-bonded functionality	blob \| commitdiff \| raw
2012-10-01	Roland Schulz	Merge release-4-5-patches into release-4-6	blob \| commitdiff \| raw \| diff to current
2012-09-03	Szilard Pall	Merge branch 'release-4-5-patches' into release-4-6	blob \| commitdiff \| raw \| diff to current
2012-07-13	Roland Schulz	Merge release-4.5-patches into HEAD	blob \| commitdiff \| raw \| diff to current
2012-06-04	Michael Shirts	Merging in free energy, exp. ensemble, & andersen t...	blob \| commitdiff \| raw \| diff to current
2012-06-01	Roland Schulz	Merge release-4-5-patches into release-4-6	blob \| commitdiff \| raw \| diff to current
2012-06-01	Christoph Junghans	Merge "Use External BLAS/LAPACK by default" into releas...	blob \| commitdiff \| raw \| diff to current
2012-05-29	Christoph Junghans	Merge "Revised g_tune_pme" into release-4-6	blob \| commitdiff \| raw \| diff to current
2012-05-27	David van der Spoel	Merge "added explicit sqrtf to the float version of...	blob \| commitdiff \| raw \| diff to current
2012-05-25	David van der Spoel	Merge "grompp now retains the order of bonds converted...	blob \| commitdiff \| raw \| diff to current
2012-05-25	Christoph Junghans	Merge "Fix that sigaction mask wasn't zeroed" into...	blob \| commitdiff \| raw \| diff to current
2012-05-24	Teemu Murtola	Merge "Code cleanup to avoid name collisions" into...	blob \| commitdiff \| raw \| diff to current
2012-05-23	Roland Schulz	Code cleanup to avoid name collisions	blob \| commitdiff \| raw \| diff to current
2011-01-30	David van der Spoel	Merge branch 'release-4-5-patches' into orderparm	blob \| commitdiff \| raw \| diff to current
2010-08-25	Rossen Apostolov	Redefine the default boolean type to gmx_bool.	blob \| commitdiff \| raw \| diff to current
2010-08-23	Rossen Apostolov	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-22	Erik Lindahl	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-22	Erik Lindahl	Cleaned up all installed headers to remove strict depen...	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
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
2009-12-19	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	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
2009-12-05	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-11-30	David van der Spoel	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-11-27	Roland Schulz	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-11-27	Roland Schulz	C++ fixes part2; extern C fixes in header files a*...	blob \| commitdiff \| raw \| diff to current
2009-11-19	Michael Shirts	Partway through with rationalization of different integ...	blob \| commitdiff \| raw \| diff to current
2009-09-26	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	before I make any other mistakes . . .	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	About to make more drastic changes to try to fix conser...	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
2009-07-10	David van der Spoel	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2009-07-09	Erik Lindahl	Support for parallel (node-crossing) constraints with...	blob \| commitdiff \| raw \| diff to current
2009-06-17	Berk Hess	implemented force constraining that work together with...	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
2009-02-02	hess	changed most step count variables from int to gmx_step_t	blob \| commitdiff \| raw \| diff to current
2008-12-01	hess	moved the merging of the F_CONSTRNC ilist into the...	blob \| commitdiff \| raw \| diff to current
2008-09-16	hess	fixed incorrect constraining causing crashes with DD...	blob \| commitdiff \| raw \| diff to current
2008-08-12	hess	introced a new structure for the local topology in...	blob \| commitdiff \| raw \| diff to current
2008-08-11	hess	added virial calculation for velocities and forces...	blob \| commitdiff \| raw \| diff to current
2008-08-05	hess	t_topology is now partially replaced by gmx_mtop_t...	blob \| commitdiff \| raw \| diff to current
2008-07-28	hess	removed the global indices for the lincs code, now...	blob \| commitdiff \| raw \| diff to current
2008-07-01	carsten	Added a pointer to the edsam and state data structure...	blob \| commitdiff \| raw \| diff to current
2008-03-18	hess	The PME grid is now automatically enlarged when it...	blob \| commitdiff \| raw \| diff to current
2008-02-19	hess	shakefirst now calls constrain directly (no longer...	blob \| commitdiff \| raw \| diff to current
2008-02-02	hess	removed a array from t_block for cgs and mols, renamed...	blob \| commitdiff \| raw \| diff to current
2008-02-01	hess	made SHAKE within charge groups work with domain decomp...	blob \| commitdiff \| raw \| diff to current
2008-01-24	hess	implemented automated LINCS distance limit for the...	blob \| commitdiff \| raw \| diff to current
2008-01-10	hess	implemented constraint with all minimizers and with...	blob \| commitdiff \| raw \| diff to current
2008-01-03	hess	merged the pull calls into do_force() and constrain...	blob \| commitdiff \| raw \| diff to current
2007-11-22	hess	enabled flexible constraint to be used together with...	blob \| commitdiff \| raw \| diff to current
2007-08-10	hess	added an extra LINCS expansion for only the constraint...	blob \| commitdiff \| raw \| diff to current
2007-08-01	hess	removed the count_constraints function	blob \| commitdiff \| raw \| diff to current
2007-07-13	hess	mdrun now only writes a log file on the master node...	blob \| commitdiff \| raw \| diff to current
2007-04-02	hess	abstracted away the constraint and lincs data types	blob \| commitdiff \| raw \| diff to current
2007-03-30	hess	complete rewrite of the pull code, now works in paralle...	blob \| commitdiff \| raw \| diff to current
2006-12-08	hess	added a parameter to the constrain call for toggling...	blob \| commitdiff \| raw \| diff to current
2006-10-16	hess	changed the velocity constraining from positional diffe...	blob \| commitdiff \| raw \| diff to current
2006-04-06	hess	removed the static settle data in low_constrain	blob \| commitdiff \| raw \| diff to current
2006-04-05	hess	implemented parallel LINCS	blob \| commitdiff \| raw \| diff to current
2006-01-26	hess	allowed cr=NULL to be passed to init_constraits	blob \| commitdiff \| raw \| diff to current
2005-06-21	hess	lincs now skips flexible constraint when doing EM	blob \| commitdiff \| raw \| diff to current
2005-06-17	hess	introduced an t_lincsdata struct to structure the lincs...	blob \| commitdiff \| raw \| diff to current
2005-03-11	hess	Huge constraint virial fix: moved the constraint virial...	blob \| commitdiff \| raw \| diff to current
2005-03-07	hess	LINCS now works with pbc=full	blob \| commitdiff \| raw \| diff to current
2004-12-26	lindahl	Deprecated Fortran versions of LINCS/SETTLE/SHAKE.	blob \| commitdiff \| raw \| diff to current
2003-11-17	spoel	Upped the version to 3.2.0	blob \| commitdiff \| raw \| diff to current
2002-11-06	lindahl	Partial commit of the project to remove all static...	blob \| commitdiff \| raw \| diff to current
2002-02-28	spoel	Updated copyrgt	blob \| commitdiff \| raw \| diff to current
2002-01-11	spoel	Passed down error messages from shake to md.c to be...	blob \| commitdiff \| raw \| diff to current
2001-07-09	hess	fixed a crash when one proc has constraints and another not	blob \| commitdiff \| raw \| diff to current
2001-05-14	lindahl	Tagged files with gromacs 3.0 header and added some...	blob \| commitdiff \| raw \| diff to current
2001-03-18	spoel	Revived the successive overrelaxation algorithm for...	blob \| commitdiff \| raw \| diff to current
2001-03-02	lindahl	Fixed a definiting causing problems with fortran functions	blob \| commitdiff \| raw \| diff to current
2001-03-02	lindahl	Transfer of the entire build system to autoconf/automake.	blob \| commitdiff \| raw \| diff to current
2001-03-02	hess	changed lincs_proj routines to lincsp to avoid fortran...	blob \| commitdiff \| raw \| diff to current
2001-02-26	spoel	iFixed include file.	blob \| commitdiff \| raw \| diff to current
2001-02-21	hess	added projection only routines for lincs to accomodate...	blob \| commitdiff \| raw \| diff to current
2000-05-19	hess	fixed constraint lengths in shake with fep	blob \| commitdiff \| raw \| diff to current
1999-11-24	hess	added lagrange multipliers to shake for FEP	blob \| commitdiff \| raw \| diff to current
1999-11-03	hess	copyrgted	blob \| commitdiff \| raw \| diff to current
1999-11-02	hess	removed the fixed loop length of 4 in the lincs innerlo...	blob \| commitdiff \| raw \| diff to current
1999-06-03	hess	made the numbers of lincs iterations variable	blob \| commitdiff \| raw \| diff to current
1999-06-02	hess	moved the constraint stuff form update.c to constr.c	blob \| commitdiff \| raw \| diff to current

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