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Optional computation of fluct. props in g_energy. Fixes #954
[alexxy/gromacs.git]
/
src
/
2012-08-16
David van der Spoel
Optional computation of fluct. props in g_energy. Fixes...
tree
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commitdiff
2012-08-09
Berk Hess
fixed trjconv not writing velocities with cpt input
tree
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commitdiff
2012-08-07
Christoph Junghans
Merge "fixed incorrect TPI results with dynamic box...
tree
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commitdiff
2012-08-07
Carsten Kutzner
Fixed essential dynamics / flooding group PBC serial
tree
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commitdiff
2012-08-06
Berk Hess
fixed incorrect TPI results with dynamic box
tree
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commitdiff
2012-08-06
Christoph Junghans
Merge "Added comment in get_structure about which struc...
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commitdiff
2012-08-06
Carsten Kutzner
Fixed calculation of projection for STAR and/or SORI
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commitdiff
2012-08-06
Carsten Kutzner
Added comment in get_structure about which structures...
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commitdiff
2012-08-04
Roland Schulz
Merge "Fixed segv in essential dynamics module" into...
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commitdiff
2012-08-03
Carsten Kutzner
Fixed segv in essential dynamics module
tree
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commitdiff
2012-08-03
Roland Schulz
Fix overlapping memcpy
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commitdiff
2012-07-18
Berk Hess
fixed DD charge group displacement error check
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commitdiff
2012-07-09
Christoph Junghans
Merge "Fixed bug in sfactor.c that makes g_rdf -sq...
tree
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commitdiff
2012-07-09
Jochen Hub
Fixed bug in sfactor.c that makes g_rdf -sq give wrong...
tree
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commitdiff
2012-07-09
Teemu Murtola
Fix memory error with complex boolean selections.
tree
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commitdiff
2012-07-06
Erik Marklund
Bugfix for the segfault that occurs with g_hbond -hbm...
tree
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commitdiff
2012-07-03
Elton Carvalho
Fixed L-BFGS trajectory output.
tree
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commitdiff
2012-06-25
Berk Hess
fixed segv/hang with EM and foreign lambda values
tree
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commitdiff
2012-06-21
David van der Spoel
Fixes #961 - Shake reports wrong error
tree
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commitdiff
2012-06-20
Erik Marklund
Correct normalization for HB-contact c-correlation.
tree
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commitdiff
2012-06-19
Mark Abraham
Merge "Fixes #882 - looping bug in trxio.c" into relea...
tree
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commitdiff
2012-06-19
Christoph Junghans
Merge "Quiet linker on BlueGene" into release-4-5-patches
tree
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commitdiff
2012-06-18
Christoph Junghans
Merge "Fix g_lie counting last frame twice" into releas...
tree
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commitdiff
2012-06-16
David van der Spoel
Fixes #882 - looping bug in trxio.c
tree
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commitdiff
2012-06-15
Erik Marklund
Makes g_hbond -contact work
tree
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commitdiff
2012-06-15
Mark Abraham
Fix g_lie counting last frame twice
tree
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commitdiff
2012-06-15
Christoph Junghans
Merge "Work around failure of endianness testing on...
tree
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commitdiff
2012-06-14
Roland Schulz
Merge "Made mdrun more verbose about PME split" into...
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commitdiff
2012-06-11
Carsten Kutzner
Small fix for g_tune_pme
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commitdiff
2012-06-08
Christoph Junghans
Merge "Added more suggested strategies to error message...
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commitdiff
2012-06-06
Mark Abraham
Fix endian test functionality
tree
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commitdiff
2012-06-04
Mark Abraham
Added more suggested strategies to error message
tree
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commitdiff
2012-06-01
Christoph Junghans
Merge "Replace our fftpack version with Numpy's version...
tree
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commitdiff
2012-06-01
Roland Schulz
Replace our fftpack version with Numpy's version
tree
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commitdiff
2012-05-31
Mark Abraham
Made mdrun more verbose about PME split
tree
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commitdiff
2012-05-30
Teemu Murtola
Fix use after free in g_anaeig projection code.
tree
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commitdiff
2012-05-29
Sander Pronk
Removed dependency on windows.h through commrec.h,...
tree
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commitdiff
2012-05-28
Christoph Junghans
Merge "Continuing to fix threading on Cygwin" into...
tree
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commitdiff
2012-05-27
Roland Schulz
Fix editconf real-bool misusage
tree
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commitdiff
2012-05-27
Roland Schulz
Fix Clang 3.1 warning
tree
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commitdiff
2012-05-26
Mark Abraham
Continuing to fix threading on Cygwin
tree
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commitdiff
2012-05-21
Berk Hess
re-introduced fix for real/double issue in gmx_density
tree
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commitdiff
2012-05-08
Berk Hess
fixed mdrun -cpi SD and pcoupl initialization
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commitdiff
2012-04-29
Roland Schulz
Don't enable ASM if no asm kernel is selected
tree
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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
changed PME MPI_Comm comparisions to MPI_COMM_NULL...
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commitdiff
2012-04-27
Teemu Murtola
Fix version info generation for autoconf.
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commitdiff
2012-04-26
Berk Hess
fixed dispersion correction with parallel EM
tree
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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
David van der Spoel
Merge "Various improvements to shell code" into release...
tree
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commitdiff
2012-04-25
Berk Hess
fixed initial COM motion removal with multiple groups
tree
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commitdiff
2012-04-24
Berk Hess
Merge "allow -append to overrule unsupported file locki...
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commitdiff
2012-04-19
Mark Abraham
Various improvements to shell code
tree
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commitdiff
2012-04-18
Berk Hess
fixed segfault in graph code with coordinate subsets
tree
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commitdiff
2012-04-18
Berk Hess
allow -append to overrule unsupported file locking
tree
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commitdiff
2012-04-18
Szilard Pall
added missing #ifdef around #include "thread_mpi.h"
tree
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commitdiff
2012-04-17
Berk Hess
changed mdrun file locking not supported error to a...
tree
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commitdiff
2012-04-16
Sander Pronk
Merge "Permit threads build on Cygwin" into release...
tree
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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().
tree
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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
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
Documentation and error message enhancements
tree
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commitdiff
2012-04-09
Christoph Junghans
Merge "Consolidated documentation of .mdp restraint...
tree
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commitdiff
2012-04-06
Roland Schulz
Fix domain decomposition setup for >46k cores
tree
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commitdiff
2012-04-03
Roland Schulz
Merge "Fixes problems with g_msd and g_energy" into...
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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
2012-03-27
Berk Hess
added correction for PME virial with non-linear virtual...
tree
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commitdiff
2012-03-23
Berk Hess
fixed g_bar xvg reading issue
tree
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commitdiff
2012-03-18
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
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
2012-03-15
Christoph Junghans
Merge "Clarified wording of documentation" into release...
tree
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commitdiff
2012-03-14
Mark Abraham
Changed cryptic error messages about disk quota
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commitdiff
2012-03-12
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
2012-03-09
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
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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...
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commitdiff
2012-03-05
Berk Hess
fixed g_anaeig incorrect multiple extremes, fixes #870
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commitdiff
2012-03-05
Berk Hess
added check for mass-weighting with g_anaeig -entropy...
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commitdiff
2012-03-05
Berk Hess
removed initial temperature with OpenMM, fixes #757
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commitdiff
2012-03-04
Roland Schulz
Minimal support for Clang
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
2012-02-25
David van der Spoel
Merge "Minor formatting fixes to .mdp option documentat...
tree
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commitdiff
2012-02-23
Mark Abraham
Fix pdb2gmx -cmap in corner cases
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commitdiff
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