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added Verlet scheme and NxN non-bonded functionality
[alexxy/gromacs.git]
/
src
/
mdlib
/
tgroup.c
2012-10-02
Szilard Pall
added Verlet scheme and NxN non-bonded functionality
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2012-10-01
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-09-03
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
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2012-07-13
Roland Schulz
Merge release-4.5-patches into HEAD
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2012-06-04
Michael Shirts
Merging in free energy, exp. ensemble, & andersen t...
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2011-01-30
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
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2010-08-25
Rossen Apostolov
Redefine the default boolean type to gmx_bool.
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2010-08-18
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-18
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2010-08-18
Berk Hess
removed the bNEMD boolean from the main MD loop and...
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2010-06-09
Gerrit Groenhof
Merge branch 'master' into qmmm
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2010-04-27
Berk Hess
resolved merge conflicts
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2010-03-02
Roland Schulz
Merge branch 'release-4-0-patches'
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2009-12-21
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-20
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-19
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-17
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-05
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-11-23
Michael Shirts
Apparently works with all the methods now, both with...
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2009-11-20
Michael Shirts
Working with velocity verlet / harmonic bonds with...
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2009-11-20
Michael Shirts
Almost working now! not vv for average kinetic energy...
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2009-11-19
Michael Shirts
Partway through with rationalization of different integ...
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2009-11-18
Michael Shirts
Fix for kinetic average energy.
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2009-11-14
Michael Shirts
changed setup of trotter decomposition to make it easie...
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2009-10-25
Michael Shirts
Made changes suggested by Berk.
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2009-09-26
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-26
Michael Shirts
Now we are getting energy conservation with NPT, and...
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2009-09-23
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-09
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
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2009-09-07
Michael Shirts
A number of changes to gromacs_mrs. Almost working...
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2009-06-17
Sander Pronk
Merge branch 'thread_mpi'
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2009-06-17
Berk Hess
removed static variables
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2009-06-04
Erik Lindahl
Removed Id tags from master branch since they will...
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2008-12-03
hess
removed gmx_ener
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2008-08-11
hess
split the t_group struct into a gmx_ekindata_t struct...
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2008-08-05
hess
t_topology is now partially replaced by gmx_mtop_t...
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2008-07-03
hess
removed the t_groups pointer from init_md which caused...
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2008-04-11
hess
implemented checkpoint files
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2008-01-04
hess
moved the sum_epot call into do_force, added dispcorr...
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2007-11-27
hess
removed global variable stdlog
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2007-04-18
hess
mdrun now print the conserved energy for NVT Nose-Hoove...
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2006-04-19
hess
made size of mdatoms variable and disabled each group...
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2005-04-15
hess
got rid of the obsolete TYZ stuff
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2005-04-07
hess
changed Ekin to the average of the half step Ekin's...
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2005-01-19
hess
in sum_epot changes epot[F_COUL_SR] += to = , this...
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2004-12-14
hess
renamed all dummy/dummies to vsite/vsites in all filena...
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2004-09-06
spoel
Replaced the fatal_error routine by a more flexible...
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2004-08-10
hess
added reaction-field correction for excluded atom pairs...
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2004-06-24
hess
fixed sum_epot to not add the violations and deviations
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2004-01-23
lindahl
Added conditional inclusion of config.h to source files.
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2003-11-17
spoel
Upped the version to 3.2.0
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2003-06-12
hess
added a struct t_state which should contain all informa...
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2002-11-06
lindahl
Partial commit of the project to remove all static...
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2002-02-28
spoel
Renamed pull-internal.h to pull_internal.h
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2002-02-28
lindahl
Updated manual and html pages, and changed version...
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2001-05-14
lindahl
Tagged files with gromacs 3.0 header
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2000-08-22
lindahl
Introduced Nose-Hoover and Parinello-Rahman extended...
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2000-02-10
hess
added softcore option in inputrec, removed deltagrid...
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2000-02-04
spoel
Fixed compilation issues and NEMD stuff
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2000-02-04
spoel
Removed unnecessary communication round for acceleratio...
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1999-11-03
hess
copyrgted
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1999-09-03
hess
split the 1-4 energy into LJ and Coulomb, rearranged...
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1999-07-26
lindahl
Changed energy sums to include LR contributions not...
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1999-05-14
hess
moved from gmxlib to mdlib
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biod.pnpi.spb.ru / alexxy / gromacs.git / history