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Fixes issue with vsiten and verlet buffers.
2014-08-30
David van der Spoel
Fixes issue with vsiten and verlet buffers.
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2014-06-29
David van der Spoel
Fixes #1532, SEGV in g_current.
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2014-06-25
David van der Spoel
Added check for domain decomposition and shells.
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2014-06-24
David van der Spoel
Added check in grompp for shells and inputrec issues.
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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
David van der Spoel
Fix memory-usage error in g_chi
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2014-05-16
David van der Spoel
Fixes a complicated bug in g_anaeig.
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2014-01-09
David van der Spoel
Fixed precision in thermal expansion coefficient calc.
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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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2013-05-30
David van der Spoel
Fixes #1194 error reading 4.5.5 tpr files with dihres
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2013-05-02
David van der Spoel
Fixes #1238 g_hydorder does not call set_pbc.
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2013-04-16
David van der Spoel
Merge "corrected grompp rvdw charge-group radii check...
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2013-04-13
David van der Spoel
Merge "added mdrun check for Verlet+perturbed atoms...
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2013-03-07
David van der Spoel
Fixes #1183 PBC bug in g_mindist
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2013-02-15
David van der Spoel
Merge "Fixed an initialization issue in gmx_dipoles...
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2013-02-13
David van der Spoel
Plain text quotes.
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2013-01-14
David van der Spoel
Merge "Fixing trjconv -sub" into release-4-5-patches
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2013-01-14
David van der Spoel
Merge "Noting that and why gmxdump -s -sys is broken...
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2013-01-11
David van der Spoel
Fixes #994 confusion in atomprop.
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2013-01-07
David van der Spoel
Merge "Removed reference to nonexistent file in g_helix...
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2012-11-27
David van der Spoel
Merge "Merge release-4-5-patches into release-4-6"...
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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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2012-11-17
David van der Spoel
Merge "Added grompp warning" into release-4-6
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2012-11-17
David van der Spoel
Merge "Remove rest of the xml support" into release-4-6
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2012-11-16
David van der Spoel
Merge "Removes unused files" into release-4-6
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2012-11-12
David van der Spoel
Fixes #1020 options in g_enemat
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2012-10-26
David van der Spoel
Merge "Fixed Pulp Fiction quote" into release-4-5-patches
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2012-10-21
David van der Spoel
Fixed Bug #593 about memory hole in trjcat.
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2012-10-13
David van der Spoel
Merge "Fixing issues with replica exchange" into release-4-6
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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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2012-09-15
David van der Spoel
Merge "Adapted NMR related data to new pdb format....
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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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2012-07-15
David van der Spoel
Merge "Autogenerate gromacs.7 from programs.txt" into...
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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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2012-06-16
David van der Spoel
Fixes #882 - looping bug in trxio.c
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2012-05-27
David van der Spoel
Merge "added explicit sqrtf to the float version of...
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2012-05-25
David van der Spoel
Merge "grompp now retains the order of bonds converted...
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2012-04-29
David van der Spoel
Merge "changed number of iatoms for F_SETTLE from 1...
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2012-04-29
David van der Spoel
Merge "added support for graphs not starting at 0"...
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2012-04-26
David van der Spoel
Merge "[tools] g_sans - splited out fixes and added...
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2012-04-26
David van der Spoel
Merge "Various improvements to shell code" into release...
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2012-04-16
David van der Spoel
Merge "Added support for dssp2.X with the -ver option...
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2012-04-16
David van der Spoel
Merge "Expanded the help text regarding the -r2 and...
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2012-04-02
David van der Spoel
Merge "Improved pdb2gmx error message" into release...
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2012-03-18
David van der Spoel
Merge "Fix typo in Clang CFlags" into release-4-5-patches
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2012-03-18
David van der Spoel
Merge "Merge release-4-5-patches into release-4-6"...
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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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2012-03-09
David van der Spoel
Merge "Improved cryptic error message" into release...
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2012-03-08
David van der Spoel
Merge "Minimal support for Clang" into release-4-5...
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2012-02-25
David van der Spoel
Merge "Minor formatting fixes to .mdp option documentation...
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2012-02-03
David van der Spoel
Merge "Improved the accuracy of the sd1 integrator...
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2012-02-01
David van der Spoel
Merge "g_sans - tool to compute SANS spectra" into...
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2012-02-01
David van der Spoel
Merge "Fixed error message to identify the correct...
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2012-02-01
David van der Spoel
Merge "Fixed trjconv -sub" into release-4-5-patches
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2012-02-01
David van der Spoel
Merge "Improved error message" into release-4-5-patches
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2012-01-31
David van der Spoel
Merge "Fix ICC on Windows Build" into release-4-5-patches
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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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2012-01-20
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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2011-09-21
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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2011-07-01
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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2011-05-31
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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2011-05-07
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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2011-04-04
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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