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SYCL: Avoid using no_init read accessor in rocFFT
2021-08-25
Carsten Kutzner
Fixed typos in replica exchange formulas
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2021-08-25
Carsten Kutzner
Add back original index file content that was accidentally...
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2020-08-28
Carsten Kutzner
Updated an outdated link
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2019-10-02
Carsten Kutzner
Update the www link to the Doxygen documentation in...
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2019-10-02
Carsten Kutzner
Update the www link to the Doxygen documentation in...
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2019-09-30
Carsten Kutzner
Move ForceProviders class into the gmx namespace
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2019-09-30
Carsten Kutzner
Corrected a few typos in documentation and comments
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2019-04-04
Carsten Kutzner
Early exit from mdrun if group scheme is detected in...
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2018-05-10
Carsten Kutzner
Introduce helper classes for force provider input and...
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2018-01-08
Carsten Kutzner
Fix a few typos in SIMD documentation
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2017-12-20
Carsten Kutzner
Destruct MDModules/force providers prior to calling...
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2017-12-19
Carsten Kutzner
Fix electric field .mdp documentation
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2017-08-10
Carsten Kutzner
Corrected the PDF manual to reflect that all tools...
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2017-08-03
Carsten Kutzner
Added missing .mdp file documentation for the enforced...
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2017-07-10
Carsten Kutzner
Added missing .mdp file documentation for the enforced...
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2017-06-23
Carsten Kutzner
Fixed #2206 IMD interface malfunctions
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2017-06-16
Carsten Kutzner
Fixed a consistency check in make_edi for flooding
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2017-06-09
Carsten Kutzner
Moved essential dynamics initialization call into do_md()
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2017-06-09
Carsten Kutzner
Adopt and document implementation policy for MD modules
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2017-04-29
Carsten Kutzner
Minor header file cleanup in ED, IMD and CompEL modules
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2017-04-19
Carsten Kutzner
Remove unused forward declarations of t_commrec in...
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2017-03-02
Carsten Kutzner
Remove unnecessary include
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2016-11-16
Carsten Kutzner
Increased the default reset step to 1500 in gmx tune_pme
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2016-11-15
Carsten Kutzner
Fixed typo in membed.cpp
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2016-04-14
Carsten Kutzner
Corrected value of electric conversion factor f in...
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2016-03-22
Carsten Kutzner
Clean-up code for swapcoords.
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2016-03-18
Carsten Kutzner
Clarified license text in the .tex manual
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2016-03-17
Carsten Kutzner
Fix membed initialization
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2016-02-18
Carsten Kutzner
Small update to reference manual
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2016-02-16
Carsten Kutzner
Changed norm(...) > 0 condition to norm2(...) > 0 in...
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2016-02-16
Carsten Kutzner
Improved/enlarged Fig. 4.9 in manual for better readability
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2016-01-20
Carsten Kutzner
Made g_tune_pme work with -cpi -deffnm combination
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2015-11-17
Carsten Kutzner
Fixed -npstring command line argument in gmx tune_pme
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2015-11-13
Carsten Kutzner
Ion/water position swapping for multiple ion types...
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2015-10-12
Carsten Kutzner
Described the computational electrophysiology .mdp...
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2015-10-07
Carsten Kutzner
Extra options for computational electrophysiology.
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2015-10-07
Carsten Kutzner
Code cleanup in swapcoords.cpp
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2015-10-02
Carsten Kutzner
Fixed a bug in computational electrophysiology with DD
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2015-07-15
Carsten Kutzner
Removed information about obsolete .edo file format
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2014-12-09
Carsten Kutzner
Make tune_pme understand the "-nsteps" option. Fixes...
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2014-12-08
Carsten Kutzner
Fixed a typo in the manual.
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2014-11-12
Carsten Kutzner
Updated some .mdp file variables to use "-" instead...
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2014-10-20
Carsten Kutzner
Fix order of ED/swap blocks during checkpoint reading.
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2014-10-01
Carsten Kutzner
Allow gmx tune_pme to skip the check for command-line...
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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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2014-04-10
Carsten Kutzner
Re-use gmx_within_tol from math/utilities instead of...
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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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