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added Verlet scheme and NxN non-bonded functionality
[alexxy/gromacs.git]
/
src
/
mdlib
/
update.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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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
David van der Spoel
Merge "added support for graphs not starting at 0"...
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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
added support for graphs not starting at 0
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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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2012-03-21
Roland Schulz
Removing unused code
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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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2012-02-08
Christoph Junghans
Merge "fixed confusing nonbonded kernel pointer initial...
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2012-02-03
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2012-02-03
David van der Spoel
Merge "Improved the accuracy of the sd1 integrator...
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2012-02-02
Berk Hess
Improved the accuracy of the sd1 integrator
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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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2011-03-14
Berk Hess
fixed bd with bd_fric>0 making all coordinates 0
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2011-01-30
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
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2010-09-16
Berk Hess
tau_t=-1 now works in grompp and with SD
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2010-08-25
Rossen Apostolov
Redefine the default boolean type to gmx_bool.
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2010-08-21
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-19
Michael Shirts
Fixed bug with md-vv and with v-rescale
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2010-08-19
Michael Shirts
Proposed fix for v-rescale and berendsen for velocity...
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2010-08-03
Berk Hess
made vrescale and Berendsen tcouple work with VV, altho...
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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
added mdp parameters nsttcouple and nstpcouple
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2010-07-21
Berk
corrected the order of the parallel inputrec and state...
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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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2010-02-17
Berk Hess
some clean-up in the VV code in do_md and fixed the...
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2010-01-26
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-01-25
Berk Hess
fixed segv with integrator sd2
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2010-01-19
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-07
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
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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2009-12-27
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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2009-12-23
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-23
Michael Shirts
fixed sd (I think).
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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
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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2009-12-19
Michael Shirts
Committing to merge
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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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2009-12-17
Michael Shirts
Changed eiVV2 to eiVVAK, and "md-vv2" to "md-vv-avek...
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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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2009-11-28
Michael Shirts
Majority of commits for correct checkpointing.
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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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2009-11-20
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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2009-11-17
Michael Shirts
bug fix for leap.
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2009-11-17
Michael Shirts
Some fixes for starting with constraints. Right now...
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2009-11-15
Michael Shirts
Changed the organization of trotter updates to make...
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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
Bug fix from last commit -- one change.
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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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2009-09-26
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
before I make any other mistakes . . .
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2009-09-23
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-23
Michael Shirts
Code now almost conserves energy. I should investigate...
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2009-09-19
Michael Shirts
About to make more drastic changes to try to fix conser...
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2009-09-18
Michael Shirts
A number of changes to try to rationalize constraints...
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2009-09-14
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-14
David van der Spoel
Merge branch 'master' of 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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2009-09-09
Erik Lindahl
Merge branch 'master' of 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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2009-09-07
Roland Schulz
renamed gmx_step_t to gmx_large_int_t. gmx_large_int_t...
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2009-08-21
Sander Pronk
Merge branch 'thread_mpi'. Threads should work for...
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2009-08-04
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-08-03
Berk Hess
changed the twin-range integrator to a symplectic Trott...
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2009-07-14
Berk Hess
added mdp parameters nstcalcenergy and rlistlong and...
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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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2009-06-03
hess
moved the cos accel if statement into calc_ke_part
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2009-06-03
hess
updated for C++ compilation
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