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Merge "[tools] g_sans - splited out fixes and added citation" into release-4-6
[alexxy/gromacs.git]
/
src
/
2012-04-26
David van der Spoel
Merge "[tools] g_sans - splited out fixes and added...
tree
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commitdiff
2012-04-26
Berk Hess
fixed the reported temperature with Brownian dynamics
tree
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commitdiff
2012-04-26
Alexey Shvetsov
[tools] g_sans - splited out fixes and added citation
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
2012-04-23
Christoph Junghans
Merge "compiler flag fixes" into release-4-6
tree
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commitdiff
2012-04-22
Roland Schulz
Resolving a couple of clang analyzer warnings
tree
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commitdiff
2012-04-22
Roland Schulz
Merge "enable command line option cheking in mdrun...
tree
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commitdiff
2012-04-18
Mark Abraham
Removed outdated #includes
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commitdiff
2012-04-17
Mark Abraham
Added Windows-specific #defines, and use them
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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
Roland Schulz
Merge "checkpoint files now contain a double precision...
tree
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commitdiff
2012-04-16
David van der Spoel
Merge "Added support for dssp2.X with the -ver option...
tree
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commitdiff
2012-04-16
David van der Spoel
Merge "Expanded the help text regarding the -r2 and...
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commitdiff
2012-04-16
Erik Marklund
Expanded the help text regarding the -r2 and -ac options.
tree
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commitdiff
2012-04-16
Berk Hess
changed default for nstxout, nstvout and nstlog
tree
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commitdiff
2012-04-16
Berk Hess
checkpoint files now contain a double precision flag
tree
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commitdiff
2012-04-16
Roland Schulz
Restart IO operations when interrupter by signal
tree
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commitdiff
2012-04-16
Erik Marklund
Added support for dssp2.X with the -ver option
tree
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commitdiff
2012-04-15
Szilard Pall
enable command line option cheking in mdrun
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
2012-04-03
Roland Schulz
Merge "Fixes problems with g_msd and g_energy" into...
tree
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commitdiff
2012-04-02
Michael Shirts
Fixes problems with g_msd and g_energy
tree
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commitdiff
2012-04-02
David van der Spoel
Merge "Improved pdb2gmx error message" into release...
tree
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commitdiff
2012-04-02
Mark Abraham
Improved pdb2gmx error message
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
2012-03-28
Christoph Junghans
Merge "Resolving clang analyzer warnings in analysis...
tree
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commitdiff
2012-03-27
Roland Schulz
Resolving clang analyzer warnings in analysis
tree
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commitdiff
2012-03-27
Berk Hess
added correction for PME virial with non-linear virtual...
tree
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commitdiff
2012-03-26
Roland Schulz
Warn when a value is unused
tree
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commitdiff
2012-03-23
Berk Hess
fixed g_bar xvg reading issue
tree
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commitdiff
2012-03-21
Roland Schulz
Removing unused code
tree
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commitdiff
2012-03-20
Roland Schulz
Fix incorrect fclose usage
tree
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commitdiff
2012-03-18
Christoph Junghans
Merge "Warnings against equilibrating with P-R P-coupli...
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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
Mark Abraham
Warnings against equilibrating with P-R P-coupling
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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
2012-03-17
Berk Hess
fixed increasing memory usage with SHAKE and DD
tree
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commitdiff
2012-03-17
David van der Spoel
Removed qhop files from this branch.
tree
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commitdiff
2012-03-16
Berk Hess
fixed incorrect table allocation
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...
tree
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commitdiff
2012-03-15
Roland Schulz
Fix most errors found by cppcheck
tree
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commitdiff
2012-03-14
Mark Abraham
Changed cryptic error messages about disk quota
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commitdiff
2012-03-13
Roland Schulz
Merge "mdrun -npme without PME or with PD now generates...
tree
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commitdiff
2012-03-13
Christoph Junghans
Merge "Vibration spectra from velocity ACF or Normal...
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commitdiff
2012-03-13
Berk Hess
mdrun -npme without PME or with PD now generates a...
tree
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commitdiff
2012-03-12
Christoph Junghans
Merge "More editorial fixes to tool documentation"...
tree
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commitdiff
2012-03-12
Teemu Murtola
Merge "Made description string for g_select -select...
tree
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commitdiff
2012-03-10
David van der Spoel
Vibration spectra from velocity ACF or Normal modes.
tree
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commitdiff
2012-03-09
Roland Schulz
Merge "Improve FindFFTW" into release-4-6
tree
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commitdiff
2012-03-09
David van der Spoel
Merge "Improved cryptic error message" into release...
tree
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commitdiff
2012-03-09
Carsten Kutzner
Merge "Improved warning note with DD and periodic molec...
tree
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commitdiff
2012-03-09
Mark Abraham
More editorial fixes to tool documentation
tree
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commitdiff
2012-03-09
Mark Abraham
Editorial changes to tools documentation
tree
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commitdiff
2012-03-08
Mark Abraham
Improved warning note with DD and periodic molecules
tree
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commitdiff
2012-03-08
Mark Abraham
Made description string for g_select -select clearer
tree
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commitdiff
2012-03-08
Mark Abraham
Improved cryptic error message
tree
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commitdiff
2012-03-08
David van der Spoel
Merge "Minimal support for Clang" into release-4-5...
tree
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commitdiff
2012-03-05
Berk Hess
fixed g_anaeig incorrect multiple extremes, fixes #870
tree
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commitdiff
2012-03-05
Berk Hess
added check for mass-weighting with g_anaeig -entropy...
tree
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commitdiff
2012-03-05
Berk Hess
removed initial temperature with OpenMM, fixes #757
tree
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commitdiff
2012-03-04
Roland Schulz
Minimal support for Clang
tree
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commitdiff
2012-03-01
Alexey Shvetsov
[tools] Move common functions from gmx_sans.c to nsfactor.c
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
2012-02-28
Berk Hess
fixed array index out of bounds in EM force trr storage
tree
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commitdiff
2012-02-26
Berk Hess
use separate PME nodes with #nodes>18
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
2012-02-23
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
tree
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commitdiff
2012-02-23
Berk Hess
added tpx file tag string
tree
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commitdiff
2012-02-23
Mark Abraham
Fix pdb2gmx -cmap in corner cases
tree
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commitdiff
2012-02-21
Teemu Murtola
Merge "Use Git server (mirror) to avoid fetching proble...
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
2012-02-19
Berk Hess
Merge "Generate warnings for QMMM usage" into release-4-6
tree
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commitdiff
2012-02-15
Gerrit Groenhof
Generate warnings for QMMM usage
tree
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commitdiff
2012-02-15
Christoph Junghans
Removed FFTw2 support
tree
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commitdiff
2012-02-15
Roland Schulz
Merge "Cmake: unite FindFFTW3* into one file" into...
tree
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commitdiff
2012-02-13
Sander Pronk
Fixed an allocation issue with dH histograms.
tree
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commitdiff
2012-02-11
Szilárd Páll
Merge changes If0c2f9d9,Ic2a8ad82 into release-4-5...
tree
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commitdiff
2012-02-10
Berk Hess
fixed gmxcheck segv with tpr files without AdResS
tree
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commitdiff
2012-02-10
Mark Abraham
Fixed g_sham using more than three dimensions
tree
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commitdiff
2012-02-10
Mark Abraham
Integer multiplication that checks for overflow
tree
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commitdiff
2012-02-10
Christoph Junghans
Merge "Fixed bug with COM motion removal on part of...
tree
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commitdiff
2012-02-09
Szilard Pall
renamed GMX_THREADS to GMX_THREAD_MPI
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
2012-02-06
Berk Hess
Fixed bug with COM motion removal on part of the system
tree
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commitdiff
2012-02-05
Roland Schulz
Fix ICC on Windows Build
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 "Append all ICC Performance flags only to Release...
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
Szilard Pall
fixed confusing nonbonded kernel pointer initialization
tree
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commitdiff
2012-02-02
Roland Schulz
Merges in threading branch as one squashed commit
tree
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commitdiff
2012-02-02
Teemu Murtola
Merge "Revert "Fix ICC on Windows Build"" into release...
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
Christoph Junghans
initialize adress_do_hybridpairs=FALSE by default
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
2012-02-01
David van der Spoel
Merge "Fixed error message to identify the correct...
tree
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commitdiff
2012-02-01
David van der Spoel
Merge "Fixed trjconv -sub" into release-4-5-patches
tree
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commitdiff
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