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Fixed essential dynamics / flooding group PBC serial
[alexxy/gromacs.git]
/
src
/
mdlib
/
sim_util.c
2012-08-07
Carsten Kutzner
Fixed essential dynamics / flooding group PBC serial
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2012-04-26
Szilárd Páll
Merge "fixed initial COM motion removal with multiple...
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2012-04-25
Berk Hess
fixed initial COM motion removal with multiple groups
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2012-03-27
Berk Hess
added correction for PME virial with non-linear virtual...
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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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2011-03-05
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-03-01
Carsten Kutzner
Fixed bug #714: deprecated structure in gettimeofday
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2011-01-30
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
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2010-08-26
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-26
Rossen Apostolov
Removed the unnecessary hacks from some boolean statements.
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2010-08-25
Rossen Apostolov
Redefine the default boolean type to gmx_bool.
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2010-08-23
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-22
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-22
Erik Lindahl
Cleaned up all installed headers to remove strict depen...
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2010-08-21
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-20
Sander Pronk
Added support for new mdp options controlling free...
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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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2010-07-30
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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2010-07-30
Erik Lindahl
Replaced non-thread-safe calls to ctime() with our...
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2010-07-30
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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2010-07-30
Berk
print_date_and_time now only calls ctime when fplog...
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2010-07-26
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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2010-07-26
Berk Hess
added natoms_force_constr to t_forcerec
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2010-07-10
Michael Shirts
Fixed minor formatting conflict.
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2010-06-30
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-06-28
Berk Hess
added mdrun -cptnum option to keep and number checkpoints
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2010-06-20
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-18
Gerrit Groenhof
Merge branch 'master' into qmmm
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2010-06-17
Maarten Wolf
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-17
Per Larsson
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-17
Szilard Pall
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-16
kasson
Merge branch 'mymaster'
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2010-06-16
Berk Hess
with nsteps=-1 mdrun now prints ns/day estimate
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2010-06-10
Erik Marklund
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-10
Szilard Pall
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-10
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-06-10
Berk Hess
fixed particle decomposition load print
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2010-06-09
Gerrit Groenhof
Merge branch 'master' into qmmm
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2010-05-16
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-05-07
Szilard Pall
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-05-07
Berk Hess
made PME energy and virial calculation optional
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2010-04-27
Berk Hess
resolved merge conflicts
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2010-04-04
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-03-25
Berk
fixed incorrect step print on 32-bit machines
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2010-03-12
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-03-07
Roland Schulz
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-03-02
Roland Schulz
Merge branch 'release-4-0-patches'
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2010-03-01
Berk Hess
split off chargegroup.c from pbc.c and tpi.c from minim...
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2010-02-18
Berk
removed some double initialization code in mdrun
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2010-02-09
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-02-08
Berk Hess
introduced STEPSTRSIZE for printing gmx_large_int_t
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2010-01-26
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-01-26
Per Larsson
Merge branch 'master' of git.gromacs.org:gromacs
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2010-01-26
Per Larsson
Simplified neighborlist setup with GB and enroute to...
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2010-01-26
Berk Hess
made mdrun -pforce also catch NAN forces
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2010-01-19
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-17
Michael Shirts
Revisions to harmonize velocity verlet with Berk's...
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2010-01-07
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
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2010-01-07
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
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2010-01-05
Roland Schulz
Undo Michael's accidental commits with:
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2010-01-04
Michael Shirts
Removed some legacy "#if 0" code.
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2010-01-04
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-02
Michael Shirts
Revision of handling of foreign lambda bonds.
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2010-01-01
Michael Shirts
More fixes for the multicomponent lambda.
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2010-01-01
Michael Shirts
Latest revision of free energy changes.
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2009-12-27
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-27
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-23
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-22
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-22
Michael Shirts
Formatting changes for calc_dispcorr
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2009-12-22
Sander Pronk
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-22
Sander Pronk
Fixed some small issues - mdrun still doesn't work.
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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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2009-12-20
Michael Shirts
Cleanup after last commit.
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2009-12-20
Michael Shirts
Fixed some problems with calculation of dispersion...
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2009-12-20
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-20
Michael Shirts
Fixed an issue with checkpointing not getting the first...
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2009-12-19
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
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2009-12-19
Michael Shirts
Committing to merge
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2009-12-19
Michael Shirts
changed output options to be more concise in the disper...
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2009-12-19
Michael Shirts
Some bug fixes for the dispersion correction.
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2009-12-19
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-19
Michael Shirts
Making the code thread safe (removing the static ints...
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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
made some output fixes.
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2009-12-05
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-04
Michael Shirts
Rewrite of the half-step ekin for velocity verlet,...
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2009-11-27
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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2009-11-22
Michael Shirts
Checking in code that does all but NPT average Ekin.
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2009-11-19
Michael Shirts
Partway through with rationalization of different integ...
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2009-10-25
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-10-25
Michael Shirts
added changes to take alpha out of the ir->opts. now...
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2009-10-25
Michael Shirts
Made changes suggested by Berk.
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2009-10-21
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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2009-10-20
Roland Schulz
md5sum and locking for appending of files
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