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Simple patch for openmm_wrapper.cpp
[alexxy/gromacs.git]
/
src
/
2012-06-15
Justin Lemkul
Simple patch for openmm_wrapper.cpp
tree
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commitdiff
2012-06-04
Michael Shirts
Merging in free energy, exp. ensemble, & andersen t...
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commitdiff
2012-06-01
Roland Schulz
Merge release-4-5-patches into release-4-6
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commitdiff
2012-06-01
Christoph Junghans
Merge "Use External BLAS/LAPACK by default" into releas...
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commitdiff
2012-06-01
Christoph Junghans
Merge "Replace our fftpack version with Numpy's version...
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commitdiff
2012-06-01
Roland Schulz
Replace our fftpack version with Numpy's version
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commitdiff
2012-05-30
Teemu Murtola
Fix use after free in g_anaeig projection code.
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commitdiff
2012-05-29
Sander Pronk
Removed dependency on windows.h through commrec.h,...
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commitdiff
2012-05-29
Christoph Junghans
Merge "Revised g_tune_pme" into release-4-6
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commitdiff
2012-05-28
Christoph Junghans
Merge "Continuing to fix threading on Cygwin" into...
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commitdiff
2012-05-27
Roland Schulz
Fix editconf real-bool misusage
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commitdiff
2012-05-27
David van der Spoel
Merge "added explicit sqrtf to the float version of...
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commitdiff
2012-05-27
Roland Schulz
Fix Clang 3.1 warning
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commitdiff
2012-05-26
Mark Abraham
Continuing to fix threading on Cygwin
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commitdiff
2012-05-25
Roland Schulz
Make load_vmd_library static
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commitdiff
2012-05-25
Roland Schulz
Made all vmdio headers private
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commitdiff
2012-05-25
Roland Schulz
Merge "fixed [dd] and [TT] typos in documentation of...
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commitdiff
2012-05-25
David van der Spoel
Merge "grompp now retains the order of bonds converted...
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commitdiff
2012-05-25
Martin Hoefling
fixed [dd] and [TT] typos in documentation of mdrun...
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commitdiff
2012-05-25
Christoph Junghans
Merge "Fix that sigaction mask wasn't zeroed" into...
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commitdiff
2012-05-24
Berk Hess
now mdrun always initializes MPI
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commitdiff
2012-05-24
Teemu Murtola
Merge "Code cleanup to avoid name collisions" into...
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commitdiff
2012-05-23
Carsten Kutzner
Revised g_tune_pme
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commitdiff
2012-05-23
Roland Schulz
Fix that sigaction mask wasn't zeroed
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commitdiff
2012-05-23
Roland Schulz
Code cleanup to avoid name collisions
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commitdiff
2012-05-21
Berk Hess
grompp now retains the order of bonds converted to...
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commitdiff
2012-05-21
Berk Hess
re-introduced fix for real/double issue in gmx_density
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commitdiff
2012-05-18
Roland Schulz
Rename BOOL to EBOOL
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commitdiff
2012-05-17
Teemu Murtola
Merge "Fixing more clang warnings" into release-4-6
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commitdiff
2012-05-17
Maarten Wolf
mv membed.h from include to src/kernel
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commitdiff
2012-05-16
Roland Schulz
Fixing more clang warnings
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commitdiff
2012-05-09
Christoph Junghans
Merge "Backporting "moving membed to mdrun" from master...
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commitdiff
2012-05-09
Alexey Shvetsov
[tools] g_sans - add OpenMP based parallelism
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commitdiff
2012-05-08
Maarten Wolf
Backporting "moving membed to mdrun" from master
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commitdiff
2012-05-08
Berk Hess
fixed mdrun -cpi SD and pcoupl initialization
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commitdiff
2012-05-08
Roland Schulz
Fixing more Clang warnings
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commitdiff
2012-05-07
Teemu Murtola
Merge branch 'gerrit/release-4-5-patches' into release-4-6
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commitdiff
2012-05-05
Teemu Murtola
Removed autoconf version info generation.
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commitdiff
2012-05-01
Roland Schulz
Merge "Disable OpenMP for llvm-gcc 4.2.x" into release-4-6
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commitdiff
2012-04-30
Roland Schulz
Fix gmxdump error introduced by 553d4b1369
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commitdiff
2012-04-29
Roland Schulz
Merge release-4-5-patches into release-4-6
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commitdiff
2012-04-29
David van der Spoel
Merge "changed number of iatoms for F_SETTLE from 1...
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commitdiff
2012-04-29
David van der Spoel
Merge "added support for graphs not starting at 0"...
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commitdiff
2012-04-29
Roland Schulz
Don't enable ASM if no asm kernel is selected
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commitdiff
2012-04-29
Roland Schulz
Merge release-4-5-patches into release-4-6
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commitdiff
2012-04-28
Berk Hess
fixed PME forces with FE, fixes #929 introduced in...
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commitdiff
2012-04-28
Teemu Murtola
Merge "Fix for sigaction" into release-4-6
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commitdiff
2012-04-28
Roland Schulz
Fix srenew/sfree_aligned misuse in PME
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commitdiff
2012-04-28
Mark Abraham
Merge "Remove checks based on Generator" into release...
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commitdiff
2012-04-28
Mark Abraham
Merge "Fix version info generation for autoconf." into...
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commitdiff
2012-04-27
Berk Hess
fixed segv in TPI with PME, fixes #927
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commitdiff
2012-04-27
Berk Hess
changed PME MPI_Comm comparisions to MPI_COMM_NULL...
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commitdiff
2012-04-27
Berk Hess
changed number of iatoms for F_SETTLE from 1 to 3
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commitdiff
2012-04-27
Teemu Murtola
Fix version info generation for autoconf.
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commitdiff
2012-04-27
Roland Schulz
Fix for sigaction
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commitdiff
2012-04-26
Berk Hess
added support for graphs not starting at 0
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commitdiff
2012-04-26
Berk Hess
Merge "Merge release-4-5-patches into release-4-6"...
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commitdiff
2012-04-26
Berk Hess
Merge release-4-5-patches into release-4-6
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commitdiff
2012-04-26
David van der Spoel
Merge "[tools] g_sans - splited out fixes and added...
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commitdiff
2012-04-26
Berk Hess
fixed the reported temperature with Brownian dynamics
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commitdiff
2012-04-26
Berk Hess
fixed dispersion correction with parallel EM
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commitdiff
2012-04-26
Szilárd Páll
Merge "fixed initial COM motion removal with multiple...
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commitdiff
2012-04-26
Alexey Shvetsov
[tools] g_sans - splited out fixes and added citation
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commitdiff
2012-04-26
David van der Spoel
Merge "Various improvements to shell code" into release...
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commitdiff
2012-04-25
Berk Hess
replaced PPPM by P3M-AD: a few lines in pme.c
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commitdiff
2012-04-25
Berk Hess
fixed initial COM motion removal with multiple groups
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commitdiff
2012-04-24
Berk Hess
Merge "allow -append to overrule unsupported file locki...
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commitdiff
2012-04-23
Christoph Junghans
Merge "compiler flag fixes" into release-4-6
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commitdiff
2012-04-22
Roland Schulz
Resolving a couple of clang analyzer warnings
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commitdiff
2012-04-22
Roland Schulz
Merge "enable command line option cheking in mdrun...
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commitdiff
2012-04-19
Mark Abraham
Various improvements to shell code
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commitdiff
2012-04-18
Berk Hess
fixed segfault in graph code with coordinate subsets
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commitdiff
2012-04-18
Mark Abraham
Removed outdated #includes
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commitdiff
2012-04-18
Berk Hess
allow -append to overrule unsupported file locking
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commitdiff
2012-04-18
Szilard Pall
added missing #ifdef around #include "thread_mpi.h"
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commitdiff
2012-04-17
Berk Hess
changed mdrun file locking not supported error to a...
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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...
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commitdiff
2012-04-16
Roland Schulz
Merge "checkpoint files now contain a double precision...
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commitdiff
2012-04-16
David van der Spoel
Merge "Added support for dssp2.X with the -ver option...
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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.
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commitdiff
2012-04-16
Berk Hess
changed default for nstxout, nstvout and nstlog
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commitdiff
2012-04-16
Berk Hess
checkpoint files now contain a double precision flag
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commitdiff
2012-04-16
Roland Schulz
Restart IO operations when interrupter by signal
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commitdiff
2012-04-16
Sander Pronk
Merge "Permit threads build on Cygwin" into release...
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commitdiff
2012-04-16
Erik Marklund
Added support for dssp2.X with the -ver option
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commitdiff
2012-04-15
Szilard Pall
enable command line option cheking in mdrun
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commitdiff
2012-04-14
Teemu Murtola
Merge "Clarified warning message" into release-4-5...
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commitdiff
2012-04-14
Teemu Murtola
Merge "Clarified warning string" into release-4-5-patches
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commitdiff
2012-04-14
Mark Abraham
Described default output behaviour
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commitdiff
2012-04-14
Mark Abraham
Clarified warning message
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commitdiff
2012-04-14
Mark Abraham
Clarified warning string
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commitdiff
2012-04-12
Teemu Murtola
Read PDB information in read_tps_conf().
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commitdiff
2012-04-11
Roland Schulz
Fix that directory is not mistaken for binary
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commitdiff
2012-04-10
Mark Abraham
Made g_helix sensitive to CHARMM atom naming
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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
Documentation and error message enhancements
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commitdiff
2012-04-09
Christoph Junghans
Merge "Consolidated documentation of .mdp restraint...
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commitdiff
2012-04-06
Roland Schulz
Fix domain decomposition setup for >46k cores
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