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Add support for cumulative histograms
2014-09-19
Teemu Murtola
Add support for cumulative histograms
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2014-09-17
David van der Spoel
Merge release-5-0 into master
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2014-08-30
David van der Spoel
Fixes issue with vsiten and verlet buffers.
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2014-06-25
David van der Spoel
Added check for domain decomposition and shells.
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2014-06-22
David van der Spoel
Implemented fatal error for nstcalcenergy!=1 with shells.
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2014-06-13
Berk Hess
Made shells work with the Verlet scheme
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2014-06-12
Berk Hess
Made gmxcheck -rmsd work again with forces
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2014-06-12
Erik Lindahl
Make sure genrestr uses the disre_up2 parameter
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2014-06-12
Erik Lindahl
Removed undocumented -map and -mdata options from g_sham.
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2014-06-12
Erik Lindahl
Always write output from genion
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2014-06-11
David van der Spoel
Fixes bug where -e and -dt flags did not work anymore.
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2014-06-11
Berk Hess
Made repl_ex time step more readable
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2014-06-07
Teemu Murtola
Improve (Selection|FileName)OptionManager handling
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2014-06-07
Teemu Murtola
Replace all command line parsing with Options
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2014-06-07
Teemu Murtola
Move residuetype handling to its own file.
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2014-06-07
Teemu Murtola
Remove support for "old" index file format
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2014-05-31
Magnus Lundborg
Fix bug writing TNG output from dump.
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2014-05-31
Magnus Lundborg
Bug fix in the TNG library to improve reading.
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2014-05-24
Mark Abraham
Move tools code to where it is used
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2014-05-18
Teemu Murtola
Move 3dview.* to programs/view/
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2014-05-16
David van der Spoel
Fixes a complicated bug in g_anaeig.
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2014-03-17
Teemu Murtola
Update manual analysis section
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2014-02-21
Nina Fischer
Added new amber99sb-ildn-bsc0 force field.
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2014-02-10
David van der Spoel
Moved conditional cmake code for vmdio.
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2014-01-19
Mark Abraham
Clean up after gmxcpp
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2013-12-23
David van der Spoel
Fixed compilation issue due to gcc4.8
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2013-07-24
David van der Spoel
Fixes #1312 uninitialized error in g_enemat.
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2013-05-16
David van der Spoel
Fixed two compilation issues.
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2013-05-02
David van der Spoel
Fixes #1238 g_hydorder does not call set_pbc.
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2013-03-07
David van der Spoel
Fixes #1183 PBC bug in g_mindist
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2013-02-13
David van der Spoel
Plain text quotes.
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2012-11-26
David van der Spoel
Fixes #1035 NaN in g_cluster output.
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2012-11-20
David van der Spoel
Fixes bug in g_hbond that makes it produce fatal error.
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2012-10-21
David van der Spoel
Fixed Bug #593 about memory hole in trjcat.
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2012-10-04
David van der Spoel
Set return value to FALSE (0) in estimate_dt in libxdrf.c
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2012-09-07
David van der Spoel
Adapted NMR related data to new pdb format.
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2012-09-04
David van der Spoel
Made tutorial slightly less confusing.
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2012-08-16
David van der Spoel
Optional computation of fluct. props in g_energy. Fixes...
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2012-06-30
David van der Spoel
Fixed bug in free energy calculation for Morse potentials
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2012-06-21
David van der Spoel
Fixes #961 - Shake reports wrong error
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2012-03-17
David van der Spoel
Removed qhop files from this branch.
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2012-03-10
David van der Spoel
Vibration spectra from velocity ACF or Normal modes.
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2012-01-31
David van der Spoel
Changed order of parameters in top file
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2012-01-25
David van der Spoel
Added two new bonded functions.
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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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2011-09-21
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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