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Add initial support for python bindings
2012-01-22
David van der Spoel
Merge "Print context on reference data check failure."
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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
David van der Spoel
Replace stderr by stdout in editconf terminal output...
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2012-01-04
David van der Spoel
Introduced fatal error in grompp for incorrect use...
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2011-10-18
David van der Spoel
Merge "Doxygen updates for fatalerror module."
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2011-10-18
David van der Spoel
Merge "Misc. Doxygen improvements."
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2011-09-21
David van der Spoel
Commented out part of this new program that was not...
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2011-09-21
David van der Spoel
Fixed documentation issue described in redmine issue...
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2011-09-21
David van der Spoel
Fixed documentation issue described in redmine issue...
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2011-09-19
David van der Spoel
Fixed compilation issues
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2011-09-19
David van der Spoel
Resolved gerrit issue https://gerrit.gromacs.org/#change,126
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2011-09-13
David van der Spoel
Added warning line.
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2011-07-20
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-07-20
David van der Spoel
Added initialization of arrays after srenew call.
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2011-07-20
David van der Spoel
Added initialization of arrays after srenew call.
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2011-07-02
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2011-07-02
David van der Spoel
Compilation fixes in gmx_density.c and histogram.cpp
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2011-07-01
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-06-10
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-06-10
David van der Spoel
Added g_dos target.
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2011-05-31
David van der Spoel
Further patches to fluctuation code and density of...
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2011-05-31
David van der Spoel
Added computation of A and U.
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2011-05-31
David van der Spoel
Updated, made default tolerance for bisector more stringent...
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2011-05-31
David van der Spoel
Fixed weight functions and added -dump option (hidden...
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2011-05-31
David van der Spoel
Updated. Fixed computation of frequency.
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2011-05-31
David van der Spoel
Updated the eqn for computing Delta. Now get roughly...
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2011-05-31
David van der Spoel
Multiplied the DoS by the timestep (between frames).
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2011-05-31
David van der Spoel
Updated. Now computes diffusion from the VACF.
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2011-05-31
David van der Spoel
Fixed x-axis to be in reciprocal cm.
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2011-05-31
David van der Spoel
Further updates. Still not perfect.
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2011-05-31
David van der Spoel
Added stuff to compute cP and S. Not complete yet.
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2011-05-31
David van der Spoel
Updated to compute the fluidicity. Added refs for citation.
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2011-05-31
David van der Spoel
Updated
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2011-05-31
David van der Spoel
New
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2011-05-31
David van der Spoel
Further patches to fluctuation code and density of...
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2011-05-31
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2011-05-31
David van der Spoel
Added quote.
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2011-05-31
David van der Spoel
Further patches to fluctuation code and density of...
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2011-05-31
David van der Spoel
Added quote.
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2011-05-31
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-05-23
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-05-23
David van der Spoel
Re-implemented the fluctuation analysis, based on Enthalpy...
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2011-05-23
David van der Spoel
Re-implemented the fluctuation analysis, based on Enthalpy...
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2011-05-07
David van der Spoel
Added computation of A and U.
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2011-05-06
David van der Spoel
Updated, made default tolerance for bisector more stringent...
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2011-05-06
David van der Spoel
Fixed weight functions and added -dump option (hidden...
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2011-05-06
David van der Spoel
Updated. Fixed computation of frequency.
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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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2011-05-02
David van der Spoel
Updated the eqn for computing Delta. Now get roughly...
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2011-05-01
David van der Spoel
Multiplied the DoS by the timestep (between frames).
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2011-04-26
David van der Spoel
Updated. Now computes diffusion from the VACF.
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2011-04-23
David van der Spoel
Fixed x-axis to be in reciprocal cm.
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2011-04-23
David van der Spoel
Further updates. Still not perfect.
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2011-04-22
David van der Spoel
Added stuff to compute cP and S. Not complete yet.
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2011-04-21
David van der Spoel
Updated to compute the fluidicity. Added refs for citation.
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2011-04-21
David van der Spoel
First version of a Density of States analysis tool.
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2011-04-10
David van der Spoel
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2011-04-10
David van der Spoel
Added g_hydorder.1 man page.
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2011-04-06
David van der Spoel
Fixed header for gmx_conect_init
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2011-04-06
David van der Spoel
Fixed header for gmx_conect_init
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2011-04-04
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-04-04
David van der Spoel
Removed superfluous file.
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2011-04-04
David van der Spoel
Made new programs compile with gcc -pedantic.
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2011-04-04
David van der Spoel
New entry
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2011-04-04
David van der Spoel
Added 1 analysis tool manual.
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2011-04-04
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
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2011-04-04
David van der Spoel
Latest fixes from Bjorn Steen Saethre
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2011-03-24
David van der Spoel
Added Bjorn's code, implemented running average filtering.
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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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2011-03-05
David van der Spoel
Fixed SEGV in eneconv when using the -e flag.
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2011-01-30
David van der Spoel
Fixed more PBC and indexing stuff.
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2011-01-30
David van der Spoel
Fixed typo.
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2011-01-30
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
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2011-01-29
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-01-29
David van der Spoel
Added code in g_nmeig to compute the quantum corrections...
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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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2011-01-22
David van der Spoel
Fixed bug 678 which was due to calling gmx_fatal without...
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2011-01-22
David van der Spoel
Fixed bug 678 which was due to calling gmx_fatal without...
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2010-12-26
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2010-12-25
David van der Spoel
Added warning in g_dipoles
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2010-12-23
David van der Spoel
Merge branch 'release-4-5-patches'
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2010-12-23
David van der Spoel
Fixed bug in statistics which did not allow fitting...
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2010-12-11
David van der Spoel
Merge branch 'release-4-5-patches'
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2010-12-11
David van der Spoel
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-12-11
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-12-11
David van der Spoel
Merge branch 'release-4-5-patches'
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2010-12-11
David van der Spoel
Added 1 quote.
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2010-12-09
David van der Spoel
Merge branch 'release-4-5-patches'
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2010-12-09
David van der Spoel
Added fatal error for when people use energy files...
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2010-11-28
David van der Spoel
Merge branch 'release-4-5-patches'
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2010-11-28
David van der Spoel
Fixed bugzilla 616 about formatting in the help text.
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2010-11-26
David van der Spoel
Fixed SEGV bug in g_sham.
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2010-11-18
David van der Spoel
Made printing in check_multi_init conditional, depending...
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2010-11-05
David van der Spoel
Fixed compilation issue.
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2010-11-05
David van der Spoel
Fixed compilation issue.
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2010-11-05
David van der Spoel
Added flag to gmx_stats_get_point
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2010-11-02
David van der Spoel
Fixed bug 608 by throwing a fatal error in grompp.
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2010-10-28
David van der Spoel
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-10-28
David van der Spoel
Fixed bug 604 as requested.
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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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