- 01:29 PM GROMACS Revision 37516546: Remove problematic output of gmx angle
- It could happen that the calculation of the standard deviation
for angles caused a divide by zero error for empty pop...
- 02:15 PM GROMACS Bug #3230 (Resolved): mdrun-test -ntmpi 2 deadlock in calculateForces in density fitting
- Applied in changeset commit:11395f380d11986299e230bb0c0504cf726a0f4b.
- 02:03 PM GROMACS Revision 11395f38: Fix densityfitting stalling and energies
- Density guided simulations would stall when there were no atoms on a
node. Further, the energy contributions were add...
- 03:49 PM GROMACS Revision 41b79d8a: Densityfitting - enforce similarity increase with adaptive force scaling
- Previous to this patch, the force constant for density guided
simulations with adaptive force constant scaling was sc...
- 12:48 PM GROMACS Revision b09c6e12: Change arbitrary units to counts in RMSD distance distribution output
- Users were confused by the "a.u." label in the RMSD distance
distribution output. This patch changes the label to "co...
- 09:00 AM GROMACS Revision a83b3bdd: Relax cross-correlation test precision
- Relase the floating point precision in cross-correlation evaluations on
large data arrays further. i386 fails here wi...
- 02:45 PM GROMACS Revision 7732ebb4: Remove cutoff-scheme group from default mdout.mdp output
- The .mdp default output file had a reference to the group scheme in it,
which might prove confusing to users that ass...
- 02:52 PM GROMACS Revision 245b4433: Relax test tolerance for cross correlation measure for densities
- Some compilers do not perform the optimisations that are necessary to
reach default real tolerance when calculating t...
- 07:15 AM GROMACS Bug #3215 (Resolved): Density guided simulation does not output energy term when density-guided-simulation-nst > 1
- Applied in changeset commit:309ffe7602d3d870eb30e0be2fabb4e6763b828a.
- 07:14 AM GROMACS Revision 309ffe76: Fix check-pointing for density guided simulations
- Previously, checkpointing for density-guided simulations did not take
into account that the checkpointing occurs in t...
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