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Remove segv in xpm2ps, fixes #611
2011-08-26
Carsten Kutzner
Remove segv in xpm2ps, fixes #611
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2011-07-11
Carsten Kutzner
Removed old-fashioned MPE logging code
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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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2010-09-22
Carsten Kutzner
Enforced rotation: corrected PBC treatment
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2010-09-22
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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2010-09-22
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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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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2010-09-20
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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2010-09-20
Carsten Kutzner
Enforced rotation: Issue a warning when actual box...
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2010-09-20
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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2010-09-17
Carsten Kutzner
Fixed reproducibility of g_pme_error results in parallel
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2010-09-17
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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2010-09-17
Carsten Kutzner
Enforced rotation: be more verbose if -v switch is...
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2010-09-17
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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2010-09-16
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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2010-09-16
Carsten Kutzner
Enforced rotation now uses thread-save gmx_qsort
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2010-09-16
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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2010-09-16
Carsten Kutzner
Enforced rotation: added flex-t and flex2-t potentials
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2010-09-14
Carsten Kutzner
Removed unused code from g_pme_error
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2010-09-14
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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2010-09-01
Carsten Kutzner
Fixed make_edi when no fitting was done in g_covar
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2010-08-30
Carsten Kutzner
Enforced rotation: preparations for flex-t and flex2...
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2010-08-30
Carsten Kutzner
Enforced rotation: preparations for flex-t and flex2...
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2010-08-30
Carsten Kutzner
Merge branch 'master' into rotation
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2010-08-30
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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2010-08-27
Carsten Kutzner
Enforced rotation: Removed unused enum
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2010-08-27
Carsten Kutzner
Merge branch 'master' into rotation
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2010-08-27
Carsten Kutzner
Enforced rotation: Removed unused enum
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2010-08-27
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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2010-07-29
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-28
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-27
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-27
Carsten Kutzner
Enforced rotation: corrected variable type
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2010-07-27
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-27
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-26
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-26
Carsten Kutzner
Enforced rotation: add string.h header
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2010-07-23
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-23
Carsten Kutzner
Enforced rotation: do not print diagnostic output
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2010-07-22
Carsten Kutzner
Removed // comment in qm_orca.c
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2010-07-22
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-21
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-21
Carsten Kutzner
Enforced rotation
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2010-07-21
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-20
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-19
Carsten Kutzner
Enforced rotation: fix masses array
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2010-07-19
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-16
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-14
Carsten Kutzner
Fixed several minor issues in ED/flooding module
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2010-07-13
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-12
Carsten Kutzner
g_tune_pme now recalculates scaling factors from actual...
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2010-07-06
Carsten Kutzner
Merge branch 'master' into rotation
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2010-07-06
Carsten Kutzner
Enforced rotation: precalculation of inner sum for...
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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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