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Fixed bug in free energy calculation for Morse potentials
[alexxy/gromacs.git]
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share
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2012-06-26
Roland Schulz
Merge "Fix gmx_fatal for serial compilation" into relea...
tree
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commitdiff
2012-06-24
Christoph Junghans
Merge "Remove MPI define for FAH" into release-4-6
tree
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commitdiff
2012-06-24
Michael Shirts
Merge "Fix mdp_opt formatting of expanded ensemble...
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commitdiff
2012-06-24
Roland Schulz
Fix mdp_opt formatting of expanded ensemble
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commitdiff
2012-06-04
Michael Shirts
Merging in free energy, exp. ensemble, & andersen t...
tree
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commitdiff
2012-06-01
Roland Schulz
Merge release-4-5-patches into release-4-6
tree
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commitdiff
2012-05-07
Teemu Murtola
Merge branch 'gerrit/release-4-5-patches' into release-4-6
tree
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commitdiff
2012-04-29
Roland Schulz
Merge release-4-5-patches into release-4-6
tree
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commitdiff
2012-04-29
Roland Schulz
Merge release-4-5-patches into release-4-6
tree
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commitdiff
2012-04-26
Berk Hess
Merge "Merge release-4-5-patches into release-4-6"...
tree
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commitdiff
2012-04-26
Berk Hess
Merge release-4-5-patches into release-4-6
tree
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commitdiff
2012-04-26
Szilard Pall
Corrected fourierspacing description
tree
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commitdiff
2012-04-25
Berk Hess
replaced PPPM by P3M-AD: a few lines in pme.c
tree
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commitdiff
2012-04-22
Roland Schulz
Merge "enable command line option cheking in mdrun...
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commitdiff
2012-04-16
Roland Schulz
Merge "changed default for nstxout, nstvout and nstlog...
tree
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commitdiff
2012-04-16
Berk Hess
changed default for nstxout, nstvout and nstlog
tree
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commitdiff
2012-04-09
Christoph Junghans
Merge "Documentation and error message enhancements...
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commitdiff
2012-04-09
Mark Abraham
Lots of manual updates
tree
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commitdiff
2012-04-09
Christoph Junghans
Merge "Consolidated documentation of .mdp restraint...
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commitdiff
2012-04-09
Mark Abraham
Consolidated documentation of .mdp restraint options
tree
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commitdiff
2012-04-03
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
tree
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commitdiff
2012-03-28
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
tree
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commitdiff
2012-03-18
David van der Spoel
Merge "Fix typo in Clang CFlags" into release-4-5-patches
tree
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commitdiff
2012-03-18
David van der Spoel
Merge "Merge release-4-5-patches into release-4-6"...
tree
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commitdiff
2012-03-16
Roland Schulz
Merge release-4-5-patches into release-4-6
tree
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commitdiff
2012-03-15
Christoph Junghans
Merge "Clarified wording of documentation" into release...
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commitdiff
2012-03-15
Mark Abraham
Clarified wording of documentation
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commitdiff
2012-03-13
Christoph Junghans
Merge "Vibration spectra from velocity ACF or Normal...
tree
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commitdiff
2012-03-09
Roland Schulz
Merge "Improve FindFFTW" into release-4-6
tree
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commitdiff
2012-02-29
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
tree
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commitdiff
2012-02-25
David van der Spoel
Merge "Minor formatting fixes to .mdp option documentat...
tree
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commitdiff
2012-02-24
Mark Abraham
Minor formatting fixes to .mdp option documentation
tree
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commitdiff
2012-02-23
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
tree
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commitdiff
2012-02-21
Christoph Junghans
Merge "changed default epsilon-rf value to 0" into...
tree
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commitdiff
2012-02-20
Berk Hess
changed default epsilon-rf value to 0
tree
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commitdiff
2012-02-08
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
tree
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commitdiff
2012-02-08
Christoph Junghans
Merge "fixed confusing nonbonded kernel pointer initial...
tree
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commitdiff
2012-02-03
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
tree
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commitdiff
2012-02-03
David van der Spoel
Merge "Improved the accuracy of the sd1 integrator...
tree
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commitdiff
2012-02-02
Szilárd Páll
Merge "Merges in threading branch as one squashed commi...
tree
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commitdiff
2012-02-02
Berk Hess
Improved the accuracy of the sd1 integrator
tree
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commitdiff
2012-02-01
David van der Spoel
Merge "g_sans - tool to compute SANS spectra" into...
tree
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commitdiff
2012-01-25
Alexey Shvetsov
g_sans - tool to compute SANS spectra
tree
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commitdiff
2012-01-25
Roland Schulz
Merge "Merge release-4-5-patches into release-4-6"...
tree
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commitdiff
2012-01-25
Berk Hess
Merge "Added two new bonded functions." into release-4-6
tree
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commitdiff
2012-01-25
Christoph Junghans
make gromacs manual build again
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commitdiff
2012-01-24
Sebastian Fritsch
Merge "document AdResS mdp options" into release-4-6
tree
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commitdiff
2012-01-23
Christoph Junghans
document AdResS mdp options
tree
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commitdiff
2012-01-19
Roland Schulz
Merge release-4-5-patches into release-4-6
tree
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commitdiff
2012-01-14
Mark Abraham
Merge "Remove use of FindMPI.cmake" into release-4-6
tree
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commitdiff
2012-01-14
Mark Abraham
Merge "Removing outdated vsite comment" into release-4-6
tree
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commitdiff
2012-01-13
Roland Schulz
Removing outdated vsite comment
tree
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commitdiff
2011-12-26
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
tree
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commitdiff
2011-12-20
Roland Schulz
Merge release-4-5-patches into release-4-6
tree
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commitdiff
2011-12-11
Roland Schulz
Merge release-4-5-patches into release-4-6
tree
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commitdiff
2011-12-08
Roland Schulz
Merge "Added an option to easily compile contrib progra...
tree
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commitdiff
2011-11-30
Roland Schulz
Merge "Merge remote-tracking branch 'gerrit/release...
tree
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commitdiff
2011-11-27
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
tree
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commitdiff
2011-11-27
Roland Schulz
Merge "Replace '_' in all mdp options to '-'" into...
tree
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commitdiff
2011-11-25
Roland Schulz
Merge "Changed cryptic variable names" into release-4-6
tree
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commitdiff
2011-11-08
Alexey Shvetsov
mdp options in *.html also uses '-' instead of '_'
tree
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commitdiff
2011-10-20
Alexey Shvetsov
Replace '_' to '-' in mdp options for tutorials
tree
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commitdiff
2011-10-20
Christoph Junghans
Merge "Changed default value for g_anaeig -last to...
tree
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commitdiff
2011-10-20
Christoph Junghans
Merge "Fixes for GB kernel" into release-4-5-patches
tree
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commitdiff
2011-10-20
Christoph Junghans
Merge "Add CMakeLists.txt.user to gitignore" into relea...
tree
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commitdiff
2011-10-19
Teemu Murtola
Merge "fixed pull constraining doing nothing, fixes...
tree
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commitdiff
2011-10-19
Mark Abraham
Corrected charge of CHARMM zinc ion to +2
tree
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commitdiff
2011-10-15
Christoph Junghans
Merge "Fixes MPI_GROUP_EMPTY for tMPI" into release-4-6
tree
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commitdiff
2011-10-11
Alexey Shvetsov
Updated grompp.mdp for tutor/water
tree
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commitdiff
2011-09-27
Mark Abraham
Added tip for converting .xpm to something useful
tree
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commitdiff
2011-09-27
Mark Abraham
Removed autotools and references to them.
tree
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commitdiff
2011-09-16
Erik Lindahl
Merge "made allocation for LINCS with particle decompos...
tree
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commitdiff
2011-09-15
Berk Hess
Merge "Introduced different options for pdb2gmx termini...
tree
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commitdiff
2011-09-13
Rossen Apostolov
Merge "Added warning line." into release-4-5-patches
tree
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commitdiff
2011-09-13
Berk Hess
Merge "Fix pdb2gmx -debug and .hdb files" into release...
tree
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commitdiff
2011-09-13
Berk Hess
Merge "Fixed charge groups of CHARMM27 DNA/RNA terminal...
tree
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commitdiff
2011-09-13
Berk Hess
Merge "Added ACE and CT3 to CHARMM27 aminoacids.rtp...
tree
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commitdiff
2011-09-13
Erik Lindahl
Fixed incorrection AmberGS force field (redmine #728)
tree
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commitdiff
2011-09-13
Mark Abraham
Added ACE and CT3 to CHARMM27 aminoacids.rtp
tree
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commitdiff
2011-09-13
Mark Abraham
Fixed charge groups of CHARMM27 DNA/RNA terminal H
tree
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commitdiff
2011-07-01
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-06-10
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-05-31
David van der Spoel
Added quote.
tree
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commitdiff
2011-05-31
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-05-26
Justin A. Lemkul
Fixes to sugar dihedrals.
tree
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commitdiff
2011-05-23
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-05-18
Rossen Apostolov
Fixed g_tcaf citation in html docs
tree
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commitdiff
2011-05-10
Erik Marklund
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-05-06
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-05-05
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2011-05-05
Erik Lindahl
Update doc to clarify that Amber nucleic params are...
tree
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commitdiff
2011-05-02
Erik Marklund
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-05-01
Mark Abraham
Fixed description of .mdp option to "h-bonds"
tree
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commitdiff
2011-04-28
Justin A. Lemkul
Small fixes to mdp_opt.html
tree
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commitdiff
2011-04-16
Justin A. Lemkul
Standardized spacing of *.ff/ions.itp and fixed some...
tree
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commitdiff
2011-04-04
David van der Spoel
Added 1 analysis tool manual.
tree
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commitdiff
2011-04-04
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
tree
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commitdiff
2011-03-21
Rossen Apostolov
Added back Template.mak.
tree
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commitdiff
2011-03-21
Rossen Apostolov
Removed some template files from installation.
tree
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commitdiff
2011-03-05
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
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