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Version 5.0.6
2015-02-14
Erik Marklund
gmx hbond no longer removes PBC when none is present
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2012-12-05
Erik Marklund
Fixed labelling of g_hbond plots
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2012-07-06
Erik Marklund
Bugfix for the segfault that occurs with g_hbond -hbm...
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2012-07-04
Erik Marklund
Finalized and extended Szilard's openMP cleanup of...
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2012-06-20
Erik Marklund
Correct normalization for HB-contact c-correlation.
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2012-06-15
Erik Marklund
Makes g_hbond -contact work
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2012-04-16
Erik Marklund
Expanded the help text regarding the -r2 and -ac options.
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2012-04-16
Erik Marklund
Added support for dssp2.X with the -ver option
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2011-05-10
Erik Marklund
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-05-10
Erik Marklund
Increased debugging output
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2011-05-10
Erik Marklund
Fixed long standing bug where the merging resulted...
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2011-05-02
Erik Marklund
Commented out re-declaration of md_print_warning()
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2011-05-02
Erik Marklund
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-05-02
Erik Marklund
removed parentheses that caused problem with openmp
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2011-05-02
Erik Marklund
Changed isfinite() to combination of isinf() and isnan()
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2011-04-21
Erik Marklund
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-04-21
Erik Marklund
Fixed NaN/Inf in acf
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2011-03-21
Erik Marklund
Fixed warning arising from gmx_hbond.c
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2010-07-09
Erik Marklund
Set the occupancy to 1.00 whe bfactors are calculated...
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2010-07-01
Erik Marklund
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-07-01
Erik Marklund
Protected against segfaults that arises with option...
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2010-06-18
Erik Marklund
Removed fitting to rev. gem. recomb. model. It will...
...the algortihms are more robust. -
Erik Marklund
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2010-06-18
Erik Marklund
Commented out the ballistic stuff and the fitting to...
...stability of the algorithms. -
Erik Marklund
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2010-06-10
Erik Marklund
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-07
Erik Marklund
Patched bug334 by explicitly avoiding going through...
...position restraint interactions. -
Erik Marklund
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2010-06-07
Erik Marklund
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-07
Erik Marklund
Added check for (hb != NULL) when calling analyse_donor_props().
Erik Marklund
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2010-06-07
Erik Marklund
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-07
Erik Marklund
Commented out conditional in hbac-code w geminate recombinat...
Erik Marklund
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2010-06-04
Erik Marklund
Merge branch 'master' of git.gromacs.org:gromacs
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2010-06-04
Erik Marklund
Minor changes
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2010-06-04
Erik Marklund
Found a bug in isInterchangable() and fixed it.
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2010-06-02
Erik Marklund
Added some words about license and made a function...
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2010-06-02
Erik Marklund
Merge branch 'master' of git.gromacs.org:gromacs
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2010-06-02
Erik Marklund
Removed static declarations from the header and moved...
...descriptive comments to geminate.c -
Erik Marklund
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2010-06-02
Erik Marklund
Prefixed type and function names with "gem_" ant braced...
...were turned into fprintf()s. -
Erik Marklund
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2010-06-01
Erik Marklund
Apparently I missed this commit where init_gemParams...
...had been given more arguments. -
Erik Marklund
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2010-06-01
Erik Marklund
Merge branch 'master' of git.gromacs.org:gromacs
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2010-06-01
Erik Marklund
Fixed openMP issue that stopped compilation.
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2010-06-01
Erik Marklund
Removed this debugging thing.
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2010-06-01
Erik Marklund
Bugfixes.
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2010-06-01
Erik Marklund
New function used for debugging, dumpN(), which dumps...
...array of reals to a xvg file. -
Erik Marklund
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2010-06-01
Erik Marklund
Changed the rev. gem. recomb. fit to be on a log-log...
Erik Marklund
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2010-06-01
Erik Marklund
Changed a few function calls because of changes in...
Erik Marklund
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2010-05-28
Erik Marklund
Merge branch 'master' of git.gromacs.org:gromacs
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2010-05-28
Erik Marklund
Parallel vs. sequentiual code: I get binary identical...
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2010-05-27
Erik Marklund
Compiles and runs with parallel grid loop. The previous...
Erik Marklund
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2010-05-26
Erik Marklund
Fixed warning about this const qualifyer
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2010-05-26
Erik Marklund
Still testing
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2010-05-26
Erik Marklund
Merge branch 'master' of git.gromacs.org:gromacs
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2010-05-25
Erik Marklund
Now it compiles, but needs extensive testing. That...
Erik Marklund
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2010-05-25
Erik Marklund
More implementation of frame loop parallelism
Erik Marklund
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2010-05-25
Erik Marklund
Begin to implement a parallel grid loop based on my...
Erik Marklund
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2010-05-20
Erik Marklund
Stopped any attempts to do rev. gem. comb. analysis...
Erik Marklund
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2010-05-20
Erik Marklund
Fixed typo that crashed compilation
Erik Marklund
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2010-05-18
Erik Marklund
Implemented do_geminate
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2010-05-18
Erik Marklund
Turned off openMP by default. This is how it should...
Erik Marklund
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2010-05-18
Erik Marklund
Merge branch 'master' into hbond
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2010-05-18
Erik Marklund
Slight adjustments to do_hbac()
Erik Marklund
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2010-05-18
Erik Marklund
Added -baltime option
Erik Marklund
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2010-05-12
Erik Marklund
Removed references to nonexistent files which caused...
Erik Marklund
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2010-05-12
Erik Marklund
Fixed linker problems with/without gsl
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2010-05-11
Erik Marklund
Implemented calculation of ballistic component in hbond...
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2010-05-11
Erik Marklund
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-05-11
Erik Marklund
Tested g_hbond with and without OpenMp. All seems fine...
Erik Marklund
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2010-05-11
Erik Marklund
Prettyfied output slightly and made this warning regarding...
Erik Marklund
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2010-05-11
Erik Marklund
Merge branch 'master' into hbond
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2010-05-11
Erik Marklund
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-05-11
Erik Marklund
Merge branch 'master' into hbond
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2010-05-11
Erik Marklund
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-05-11
Erik Marklund
changed methanol.gro to methanol216.gro
Erik Marklund
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2010-05-11
Erik Marklund
Changed preprocessor conditionals controlling OpenMP...
Erik Marklund
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2010-05-11
Erik Marklund
Helper functions and data strucures used in gmx_hbond...
Erik Marklund
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2010-05-11
Erik Marklund
Merged and test-compiled very much updated gmx_hbond.c
Erik Marklund
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2010-05-10
Erik Marklund
Added geminate.[hc]
Erik Marklund
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2010-05-10
Erik Marklund
Merged in the code for reversible geminate recombination...
Erik Marklund
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