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added Verlet scheme and NxN non-bonded functionality
[alexxy/gromacs.git]
/
src
/
kernel
/
md.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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2012-07-31
Christoph Junghans
Merge "Clarified reasons for termination of EM" into...
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2012-07-29
Michael Shirts
Fix in when to call the constraints for andersen.
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2012-07-13
Roland Schulz
Merge release-4.5-patches into HEAD
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2012-06-24
Michael Shirts
Merge "Fix mdp_opt formatting of expanded ensemble...
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2012-06-22
Christoph Junghans
Merge "Simple patch for openmm_wrapper.cpp" into releas...
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2012-06-16
Erik Lindahl
New CPU detection & AVX/SSE code, removed raw assembly...
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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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2012-06-01
Christoph Junghans
Merge "Use External BLAS/LAPACK by default" into releas...
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2012-05-29
Christoph Junghans
Merge "Revised g_tune_pme" into release-4-6
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2012-05-27
David van der Spoel
Merge "added explicit sqrtf to the float version of...
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2012-05-25
David van der Spoel
Merge "grompp now retains the order of bonds converted...
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2012-05-25
Christoph Junghans
Merge "Fix that sigaction mask wasn't zeroed" into...
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2012-05-24
Berk Hess
now mdrun always initializes MPI
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2012-05-24
Teemu Murtola
Merge "Code cleanup to avoid name collisions" into...
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2012-05-17
Teemu Murtola
Merge "Fixing more clang warnings" into release-4-6
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2012-05-17
Maarten Wolf
mv membed.h from include to src/kernel
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2012-05-09
Christoph Junghans
Merge "Backporting "moving membed to mdrun" from master...
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2012-05-08
Maarten Wolf
Backporting "moving membed to mdrun" from master
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2012-05-08
Berk Hess
fixed mdrun -cpi SD and pcoupl initialization
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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 "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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2012-04-26
Szilárd Páll
Merge "fixed initial COM motion removal with multiple...
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2012-04-25
Berk Hess
replaced PPPM by P3M-AD: a few lines in pme.c
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2012-04-25
Berk Hess
fixed initial COM motion removal with multiple groups
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2012-04-23
Christoph Junghans
Merge "compiler flag fixes" into release-4-6
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2012-04-22
Roland Schulz
Merge "enable command line option cheking in mdrun...
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2012-04-18
Mark Abraham
Removed outdated #includes
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2012-04-17
Mark Abraham
Added Windows-specific #defines, and use them
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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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2012-03-18
David van der Spoel
Merge "Fix typo in Clang CFlags" into release-4-5-patches
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2012-03-18
David van der Spoel
Merge "Merge 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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2012-03-15
Christoph Junghans
Merge "Clarified wording of documentation" into release...
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2012-03-14
Mark Abraham
Changed cryptic error messages about disk quota
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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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2012-02-09
Szilard Pall
renamed GMX_THREADS to GMX_THREAD_MPI
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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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2012-02-02
Teemu Murtola
Merge "Revert "Fix ICC on Windows Build"" into release...
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2012-02-01
Christoph Junghans
Merge "Fix signed/unsigned warnings" into release-4...
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2012-01-31
David van der Spoel
Merge "Fix ICC on Windows Build" into release-4-5-patches
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2012-01-25
Roland Schulz
Merge "New approach for GerritBuild script" into releas...
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2012-01-20
David van der Spoel
Merge "Fixed timing measurements." into release-4-5...
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2012-01-17
Szilard Pall
Fixed timing measurements.
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2011-05-06
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-05-05
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2011-04-14
Mark Abraham
Removed unnecessary #includes
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2011-04-14
Mark Abraham
Moved various support functions for do_md into mdlib
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2011-04-14
Mark Abraham
Moved iterated-constraints code into mdlib
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2011-04-14
Mark Abraham
Moved heuristic neighbor-list code into mdlib
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2011-04-14
Mark Abraham
Fixed code duplication
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2011-04-04
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
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2011-03-17
Sander Pronk
Various fixes for Windows builds.
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2011-03-16
Sander Pronk
mdrun -multi, multidir and replica exchange now exchang...
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2011-03-15
Sander Pronk
Multisim simulations now all stop when the first one...
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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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2011-02-23
Berk Hess
fixed incorrect virial and pressure averages
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2011-02-02
Mark Abraham
Fixed minor issue with replica exchange
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2011-01-30
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
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2011-01-26
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-01-10
Berk Hess
fixed zero viscosity energy/log file output with cos_ac...
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2010-10-08
David van der Spoel
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-10-05
Berk Hess
fixed completely incorrect pressure scaling with nstlis...
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2010-09-10
Berk Hess
turned on checkpointing with nstlist=0
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2010-09-10
Berk Hess
made sure the energy history from a checkpoint file...
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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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2010-08-21
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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2010-08-19
Michael Shirts
Additional fixes to the nsttcouple and nstpcouple worki...
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2010-08-19
Michael Shirts
Proposed fix for v-rescale and berendsen for velocity...
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2010-08-19
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
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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
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
Michael Shirts
Changed the way energy conservation bookeeping is done.
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2010-08-18
Berk Hess
removed the bNEMD boolean from the main MD loop and...
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2010-08-17
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2010-08-13
Michael Shirts
Trying to get vscale working with vv.
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2010-08-09
Michael Shirts
First pass at getting VV / v-rescale formula correct.
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2010-08-07
Michael Shirts
Eliminated some commented out code.
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2010-08-06
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-04
Berk Hess
removed commrec->nthreads from FAHCORE code
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2010-08-03
Berk Hess
made vrescale and Berendsen tcouple work with VV, altho...
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2010-08-01
David van der Spoel
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-01
Berk
added nstpcouple-nlist change with twin-range in grompp...
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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
minor update for nst change
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