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added Verlet scheme and NxN non-bonded functionality
[alexxy/gromacs.git]
/
src
/
mdlib
/
mdatom.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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2012-06-01
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-05-07
Teemu Murtola
Merge branch 'gerrit/release-4-5-patches' into release-4-6
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2012-04-29
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-04-29
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-04-26
Berk Hess
Merge release-4-5-patches into release-4-6
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2012-04-26
David van der Spoel
Merge "[tools] g_sans - splited out fixes and added...
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2012-04-26
Berk Hess
fixed the reported temperature with Brownian dynamics
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2012-04-03
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2012-03-28
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
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2012-03-16
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-02-29
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
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2012-02-23
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2012-02-08
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2012-02-03
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2012-01-19
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-01-13
Roland Schulz
Merge "Fixed MSVC compiling with plug-in support" into...
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2012-01-10
Christoph Junghans
Adds AdResS feature to gromacs
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2011-05-05
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2011-04-04
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
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2011-03-07
Berk Hess
removed global #atoms allocation for empty DD cells
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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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2010-03-02
Roland Schulz
Merge branch 'release-4-0-patches'
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2009-06-04
Erik Lindahl
Removed Id tags from master branch since they will...
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2008-11-27
hess
automated the user group assignment
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2008-11-27
hess
automated the user group assignment
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2008-11-10
hess
fixed segv when the whole system was frozen
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2008-11-10
hess
fixed segv when the whole system was frozen
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2008-08-11
hess
added the number of energy groups to the t_mdatoms...
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2008-08-05
hess
t_topology is now partially replaced by gmx_mtop_t...
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2007-05-21
hess
fixed slow memory reallocation, especially at the start...
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2007-05-18
hess
mdatoms->cVCM is now only made when there is more than...
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2007-03-30
hess
added the lambda used to generate the contents to t_mdatoms
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2007-01-02
hess
removed the nsb struct and moved all the particle decom...
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2006-12-08
hess
fixed segv due to ir problems in atom2md
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2006-10-17
hess
added nchargeperturbed to the free energy print
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2006-05-04
hess
fixed bugs with free energy introduced in the DD commit
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2006-04-19
hess
removed the mdatom compacting introduced in the previou...
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2006-04-19
hess
made size of mdatoms variable and disabled each group...
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2006-04-10
hess
change the DD coordinate and force communication to...
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2006-04-05
hess
implemented parallel LINCS
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2006-03-24
hess
implemented proper local topologies for domain decompos...
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2005-09-20
lindahl
Merged in latest QM/MM changes from release-3-3-patches...
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2005-09-03
spoel
Merging from 3.3
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2005-09-03
spoel
Merged in changes from the release-3-3-patches tree.
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2005-09-02
lindahl
Fixed compiler warnings in QM-MM code.
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2005-09-02
lindahl
Added QM-MM neighborsearching - untested!
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2005-06-17
hess
added bMassPerturbed to t_mdatoms
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2005-06-02
hess
added macro EI_ENERGY_MINIMIZATION
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2005-06-01
hess
with energy minimization the masses are now set to...
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2005-02-09
hess
Free-energy calculations for PME and the dipole are...
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2004-08-11
hess
added nPerturbed to t_mdatoms to speed up the neighbor...
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2004-06-23
hess
removed chargeT from mdatoms and added fatal_error...
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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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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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2002-02-18
hess
added a fit group for orientation restraining to fix...
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2001-05-14
lindahl
Tagged files with gromacs 3.0 header
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2001-02-26
spoel
Added support for zero masses in shake (not lincs)...
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2000-12-01
hess
mass in BD now is fric.coef.*dt, which has dimension...
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2000-11-30
hess
fixed a bug with BD with different tau_t's
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2000-11-06
hess
added option to use tau_t as inverse friction constants...
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2000-09-15
spoel
Updated Make.dep files, added feature for per group...
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2000-09-14
hess
Committed the new innerloops for Erik Lindahl
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2000-03-13
spoel
Two changes:
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2000-02-04
spoel
Made some code (init_mdatoms) execute only when necessary
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1999-11-03
hess
copyrgted
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1999-11-02
hess
removed the fixed loop length of 4 in the lincs innerlo...
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1999-10-13
hess
fixed the invmass for frozen particles
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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