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Fixed output of eigenvalues in g_covar. Fixes #1575
2014-08-15
Carsten Kutzner
Fixed output of eigenvalues in g_covar. Fixes #1575
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2014-03-14
Carsten Kutzner
The van der Waals radius must equal the Coulomb radius...
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2014-02-11
Jan Henning Peters
Added safety check for fitting group in anaeig.
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2013-06-26
Carsten Kutzner
Fixed -npstring command line argument in g_tune_pme
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2013-05-27
Carsten Kutzner
Code cleanup in enforced rotation module, remove warnings.
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2013-03-08
Carsten Kutzner
Essential dynamics: fixed legend in ED .xvg output...
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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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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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2012-05-23
Carsten Kutzner
Revised g_tune_pme
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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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2011-08-25
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
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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2011-02-16
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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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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2010-09-21
Carsten Kutzner
Added missing #ifdef around MPI directive
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2010-09-20
Carsten Kutzner
gmx_pme_error now uses at most all charges for the...
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2010-09-17
Carsten Kutzner
Fixed reproducibility of g_pme_error results in parallel
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2010-09-14
Carsten Kutzner
Removed unused code from g_pme_error
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2010-09-01
Carsten Kutzner
Fixed make_edi when no fitting was done in g_covar
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2010-07-22
Carsten Kutzner
Removed // comment in qm_orca.c
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2010-07-14
Carsten Kutzner
Fixed several minor issues in ED/flooding module
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2010-07-12
Carsten Kutzner
g_tune_pme now recalculates scaling factors from actual...
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2010-06-29
Carsten Kutzner
add -cpnum support to g_tune_pme
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2010-06-28
Carsten Kutzner
moved error-check after logfile parsing
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2010-06-25
Carsten Kutzner
Parse stderr of tuning runs to catch fatal errors which...
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2010-06-25
Carsten Kutzner
hidden -passall option can be used to add extra strings...
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2010-06-24
Carsten Kutzner
speed up tuning for large numbers of processes
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2010-06-24
Carsten Kutzner
try to avoid weird PME/PP combinations in g_tune_pme
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2010-06-22
Carsten Kutzner
g_tune_pme now also updates rlistlong etc.
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2010-06-21
Carsten Kutzner
g_tune_pme: add option to choose how nprocs is passed...
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2010-06-17
Carsten Kutzner
Merge branch 'master' of git.gromacs.org:gromacs
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2010-06-17
Carsten Kutzner
fixed tuning for loadleveler and updated it to modified...
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2010-06-16
Carsten Kutzner
fixed g_tune_pme for the use with IBM's poe
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2010-06-08
Carsten Kutzner
fixed continuation runs with essential dynamics
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2010-06-04
Carsten Kutzner
removed todo item
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2010-06-04
Carsten Kutzner
fixed tuning with checkpoint files
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2010-06-04
Carsten Kutzner
fixed file appending for essential dynamics output...
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2010-06-04
Carsten Kutzner
fixed -deffnm option for g_tune_pme
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2010-04-23
Carsten Kutzner
Merge branch 'master' of git.gromacs.org:gromacs
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2010-04-23
Carsten Kutzner
fixed segv's in gmx_cluster when used with xpm input...
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2010-02-03
Carsten Kutzner
Updated edsam.h
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2010-02-03
Carsten Kutzner
Removed useless code in dd_make_local_group_indices
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2010-01-26
Carsten Kutzner
Fixed segv in make_edi when no reference structure...
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2010-01-26
Carsten Kutzner
Fixed segv in make_edi when no reference structure...
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2010-01-18
Carsten Kutzner
Resubmitted changes that were accidentally undone by...
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2010-01-13
Carsten Kutzner
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-13
Carsten Kutzner
Moved routines that collect group coords for comparison...
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2009-12-21
Carsten Kutzner
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-21
Carsten Kutzner
Essential dynamics: fixed segfault when using sd2 integrator
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2009-12-21
Carsten Kutzner
Essential dynamics: fixed segfault when using sd2 integrator
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2009-11-30
Carsten Kutzner
g_tune_pme now does proper cleanup also with pull simulations
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2009-10-21
Carsten Kutzner
g_tune_pme now also accepts < 3 nodes, also outputs...
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2009-10-12
Carsten Kutzner
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-10-12
Carsten Kutzner
cycle counters can now be reset by a (hidden) mdrun...
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2009-09-16
Carsten Kutzner
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-16
Carsten Kutzner
Fixed format conversions in gmx_tune_pme.c
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2009-09-07
Carsten Kutzner
Edsam: Added the possibility to flood towards a certain...
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2009-08-11
Carsten Kutzner
Fixed uninitialized variable in gmx_tune_pme.c
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2009-07-30
Carsten Kutzner
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-07-29
Carsten Kutzner
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-07-28
Carsten Kutzner
set init_step on pme only nodes when counter resetting...
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2009-07-27
Carsten Kutzner
Counter resetting also on the PME only nodes
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2009-07-16
Carsten Kutzner
Check md.log to ensure GMX_RESET_COUNTERS was passed...
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2009-07-15
Carsten Kutzner
Check whether mpirun accepts -x option
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2009-07-15
Carsten Kutzner
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-07-15
Carsten Kutzner
Several improvements to gmx_tune_pme
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2009-07-07
Carsten Kutzner
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-07-07
Carsten Kutzner
Removed unused m_rvec* functions in vec.h (unneeded...
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2009-07-07
Carsten Kutzner
Made the optional GMX_BARRIERS work with separate PME...
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2009-07-06
Carsten Kutzner
Output the correct number of files in read_tpr_pullxf_files
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2009-06-23
Carsten Kutzner
Fixed check_oo memory corruption problem
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2009-06-22
Carsten Kutzner
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-06-19
Carsten Kutzner
Removed all static variables in edsam.c
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