Berk Hess





04:24 PM GROMACS Revision a41b39b5: Fix dispersion correction table generation
Dispersion correction table generation was incorrectly skipped
during PME tuning, which lead to an assertion failure ...


10:08 AM GROMACS Revision 58a8ae3d: Fix grompp group handling with frozen system
When the whole system was frozen, grompp would attempt to write
a vector out of range.
Fixes #3683


11:01 AM GROMACS Revision a23d2c3f: Remove cutoff_scheme from t_forcerec and interaction_const_t


04:31 PM GROMACS Revision 543017df: Move bNonbonded flag from t_forcerec to SimulationWorkload
The flag to store whether nonbonded calculations are requested to be
skipped (set by env.var.) is move from t_forcere...


07:16 PM GROMACS Revision efbbf88e: Remove unnecessary condition in DD force buffer resizing
Removed a condition that was no longer necessary, as exactly
the same condition is checked inside the resize() method...


02:42 PM GROMACS Revision 5ee2801e: Only extend Ewald table when necessary
The Ewald correction table for non-bonded interactions was always
extended by change 24595dbb. No this is limited to ...
12:17 PM GROMACS Revision afa36e60: Fix task assignment with multiruns
Change e0f481ae broke the physical node hardware detection and task
assignment by passing the simulation instead of t...


11:30 AM GROMACS Revision b7195d75: Decouple nsttcouple and nstpcouple from nstlist
The default values of nsttcouple and nstpcouple of -1 would cause
nstlist to be used as the coupling interval. But co...


01:37 PM GROMACS Revision 1621528d: Add angles to ListedForces selections
11:01 AM GROMACS Revision d78dc133: Fix memory corruption with strings in grompp
Using a string of more than 31 characters as a default value for
a string entry in the mdp file would lead to memory ...

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