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Merge "Merge release-4-6 into release-5-0" into release-5-0
2014-08-15
Carsten Kutzner
Fixed output of eigenvalues in g_covar. Fixes #1575
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2014-06-27
Carsten Kutzner
Remove obsolete pull-geometry option 'position' from...
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2014-03-31
Carsten Kutzner
Fix documentation of swap/enums.h
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2014-03-28
Carsten Kutzner
Fix documentation issues for interactive MD module.
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2014-03-26
Carsten Kutzner
Documentation house-keeping in file swapcoords.c
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2014-03-14
Carsten Kutzner
Avoid cross product with zero vector in rotational...
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2014-03-14
Carsten Kutzner
The van der Waals radius must equal the Coulomb radius...
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2014-02-16
Carsten Kutzner
Small enhancement of computational electrophysiology...
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2014-01-28
Carsten Kutzner
Allow for "computational electrophysiology" simulations...
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2014-01-13
Carsten Kutzner
Move pull code to separate subdirectory
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2014-01-11
Carsten Kutzner
Move essential dynamics / flooding code to separate...
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2014-01-10
Carsten Kutzner
Read essential dynamics data from checkpoint at correct...
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2014-01-05
Carsten Kutzner
Removed a few typos in three German quotes.
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2013-12-26
Carsten Kutzner
Pass on default value of radstep in make_edi
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2013-12-25
Carsten Kutzner
Essential dynamics: move bNeedDoEdsam evaluation to...
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2013-12-23
Carsten Kutzner
Fixed essential dynamics (ED) continuation from .cpt...
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2013-08-01
Carsten Kutzner
Properly finalize MPI on mdrun -version. Fixes #1313
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2013-06-26
Carsten Kutzner
Fixed -npstring command line argument in g_tune_pme
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2013-05-28
Carsten Kutzner
Fixed calculation of slab buffer size for flexible...
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2013-05-28
Carsten Kutzner
Fix for a rare condition in flexible rotation potentials.
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2013-05-27
Carsten Kutzner
Code cleanup in enforced rotation module, remove warnings.
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2013-05-16
Carsten Kutzner
Choose the PBC image of each rotation group atom depending
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2013-04-29
Carsten Kutzner
Evaluate enforced rotation potenial with Verlet, fixes...
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2013-03-08
Carsten Kutzner
Essential dynamics: fixed legend in ED .xvg output...
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2013-02-18
Carsten Kutzner
Made g_tune_pme work with 4.6 if user sets "-p" command...
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2013-02-13
Carsten Kutzner
Fixed the MPI recognition string in g_tune_pme
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2013-01-22
Carsten Kutzner
Moved a few comments back into position
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2013-01-17
Carsten Kutzner
Added note about make_edi and flooding in ED paragraph
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2013-01-16
Carsten Kutzner
Made g_tune_pme work correctly again with thread-MPI...
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2013-01-14
Carsten Kutzner
Essential dynamics output file now in .xvg format
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2012-12-20
Carsten Kutzner
Small fix for g_tune_pme
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2012-12-20
Carsten Kutzner
Essential dynamics: fixed restarts when ED group has...
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2012-11-06
Carsten Kutzner
Made g_tune_pme work correctly when ir->init_step > 0
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2012-10-16
Carsten Kutzner
Made g_tune_pme read (ns/day) from 4.6 md.log output...
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2012-10-16
Carsten Kutzner
Removed obsolete hint in error message.
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2012-08-07
Carsten Kutzner
Fixed essential dynamics / flooding group PBC serial
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2012-08-06
Carsten Kutzner
Fixed calculation of projection for STAR and/or SORI
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2012-08-06
Carsten Kutzner
Added comment in get_structure about which structures...
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2012-08-03
Carsten Kutzner
Fixed segv in essential dynamics module
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2012-07-06
Carsten Kutzner
Enforced rotation: PBC/restart fix
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2012-06-11
Carsten Kutzner
Small fix for g_tune_pme
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2012-05-23
Carsten Kutzner
Revised g_tune_pme
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2012-03-09
Carsten Kutzner
Merge "Improved warning note with DD and periodic molecules...
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2012-01-23
Carsten Kutzner
New tool that extracts dye dynamics from trajectories
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2011-12-20
Carsten Kutzner
Added -dhdl to tpr file list, fixes #855
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2011-12-19
Carsten Kutzner
Enforced rotation
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2011-11-22
Carsten Kutzner
Actually -cpi and -bcpo must not be identical
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2011-10-31
Carsten Kutzner
Fixed bug #830 (segv in do_dssp)
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2011-08-31
Carsten Kutzner
Remove segv in xpm2ps, fixes #611
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2011-08-26
Carsten Kutzner
Remove segv in xpm2ps, fixes #611
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2011-08-25
Carsten Kutzner
Instead of a segv, mdrun now gives an error msg if...
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2011-08-02
Carsten Kutzner
Typo.
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2011-07-29
Carsten Kutzner
Fixed calculation of max and min number of PME-only...
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2011-07-11
Carsten Kutzner
Removed old-fashioned MPE logging code
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2011-07-11
Carsten Kutzner
Added two missing headers
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2011-07-06
Carsten Kutzner
Added globsig.h to include/types/Makefile.am
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2011-05-30
Carsten Kutzner
Flooding as harm. restraint: Abort when origin position...
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2011-03-30
Carsten Kutzner
Checks for zero-mass atoms in ED, better ordering of...
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2011-03-03
Carsten Kutzner
Fixed wrong error message when using flooding code...
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2011-03-01
Carsten Kutzner
Fixed bug #714: deprecated structure in gettimeofday
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2011-02-25
Carsten Kutzner
Corrected output of a warning message.
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2011-02-25
Carsten Kutzner
Added the -fix option to g_tune_pme for tuning of rcoulomb...
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2011-02-17
Carsten Kutzner
Enforced rotation: fix compiler warning
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2011-02-16
Carsten Kutzner
Merge branch 'release-4-5-patches'
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2011-02-16
Carsten Kutzner
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2011-02-16
Carsten Kutzner
Fixed int overflow happening in genion when number...
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2011-01-13
Carsten Kutzner
Enforced rotation: added fit type 'potential'
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2011-01-04
Carsten Kutzner
Merge branch 'release-4-5-patches'
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2010-12-02
Carsten Kutzner
Merge branch 'release-4-5-patches'
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2010-11-30
Carsten Kutzner
Merge branch 'master' of git.gromacs.org:gromacs
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2010-11-26
Carsten Kutzner
Enforced rotation: fixed torque calculation for FLEX...
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2010-11-23
Carsten Kutzner
Merge branch 'master' of git.gromacs.org:gromacs
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2010-11-23
Carsten Kutzner
Enforced rotation: code cleanup
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2010-11-18
Carsten Kutzner
Better description of rotation options
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2010-11-17
Carsten Kutzner
Removed unnecessary include
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2010-11-17
Carsten Kutzner
Merge branch 'rotation'
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2010-11-17
Carsten Kutzner
Merge branch 'release-4-5-patches'
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2010-11-15
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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2010-11-15
Carsten Kutzner
Enforced rotation: define Gaussian norm
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2010-11-15
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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2010-11-15
Carsten Kutzner
Enforced rotation: use the right tpx_version
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2010-11-15
Carsten Kutzner
Enforced rotation: set the right tpx_version
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2010-11-15
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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2010-11-08
Carsten Kutzner
Merge branch 'master' into rotation
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2010-11-08
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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2010-11-08
Carsten Kutzner
Enforced rotatin: Put in check for acos value; enhanced...
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2010-11-08
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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2010-11-05
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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2010-11-05
Carsten Kutzner
Flexible RMSD fitting is now optionally mass-weighted
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2010-11-05
Carsten Kutzner
Print warning when reference file is set but could...
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2010-11-05
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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2010-11-04
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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2010-11-04
Carsten Kutzner
Doxygen comment for dd_make_local_rotation_groups
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2010-11-04
Carsten Kutzner
Merge branch 'master' into rotation
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2010-11-04
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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2010-11-04
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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2010-11-04
Carsten Kutzner
Updated normalization factor
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2010-10-29
Carsten Kutzner
Fixed segv in gmx_hbond
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2010-10-22
Carsten Kutzner
Fixed segv in g_potential. Field output has now also...
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2010-09-22
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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