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Merge "Fixing issues with replica exchange" into release-4-6
2012-10-13
David van der Spoel
Merge "Fixing issues with replica exchange" into release-4-6
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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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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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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
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' of git.gromacs.org...
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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
Added fatal error for when people use energy files...
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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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2010-11-02
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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2010-10-08
David van der Spoel
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-10-07
David van der Spoel
Fixed compilation issues with C99 compatibility.
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2010-10-07
David van der Spoel
Fixes and small additions to g_wham, due to Jochen...
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2010-09-28
David van der Spoel
Re-added g_kinetics to src/tools/Makefile.am
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2010-09-25
David van der Spoel
Added software-related quote
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