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Merge branch 'rotation-4-5' into rotation
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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2010-09-22
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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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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2010-06-03
Carsten Kutzner
Enforced rotation: ISO, ISO-PF, PM, PM-PF now have...
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2010-04-29
Carsten Kutzner
Enforced rotation: started to implement mass-weighted...
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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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2010-03-29
Carsten Kutzner
Note
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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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2010-02-02
Carsten Kutzner
Merge branch 'master' into rotation
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2010-02-02
Carsten Kutzner
Enforced rotation: removed unused code in readrot.c
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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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2010-01-21
Carsten Kutzner
Enforced rotation: more rigorous calculation of ref...
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2010-01-20
Carsten Kutzner
Enforced rotation: Details & Documentation in .h
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2010-01-19
Carsten Kutzner
Merge branch 'master' into rotation
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2010-01-19
Carsten Kutzner
Enforced rotation: added reference positions to tpr...
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2010-01-18
Carsten Kutzner
Merge branch 'master' into rotation
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2010-01-18
Carsten Kutzner
Resubmitted changes that were accidentally undone by...
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2010-01-15
Carsten Kutzner
Removed unnecessary declaration in edsam.h
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2010-01-15
Carsten Kutzner
Merge branch 'master' into rotation
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2010-01-15
Carsten Kutzner
Enforced rotation: use gmx_angle to output angle of...
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2010-01-14
Carsten Kutzner
Enforced rotation now uses the routines in groupcoord.c
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2010-01-13
Carsten Kutzner
Merge branch 'master' into rotation
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2010-01-13
Carsten Kutzner
Merge branch 'master' into rotation
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2010-01-13
Carsten Kutzner
Enforced rotation: prepare pull_rotation to be able...
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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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2010-01-11
Carsten Kutzner
Enforced rotation: Fixed axis now can follow the COM...
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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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