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06/14/2018

10:45 AM GROMACS Revision af16fa2f: Minimization now detects infinite forces
With non-finite forces, energy minimization now prints a non-converged
message mentioning non-finite forces instead o...
08:43 AM GROMACS Revision 4e35ec4f: Introduced DDAtomRanges class
Replaces manually managed atom range data.
A consistency check for range setting order will be added later.
Change-I...

06/13/2018

12:09 AM GROMACS Revision 7592a811: Remove LINCS prints to log file
LINCS printed RMS and max constraint deviations before and after
constraining to the log file. Since this information...
02:40 PM GROMACS Revision 68ec0470: Partial conversion of gmx_domdec_t to C++
Most of the simple buffers in gmx_domdec_t now use std::vector.
Changed AtomDistribution to use std::unique_ptr.
Now ...

06/12/2018

12:33 AM GROMACS Revision fbfc5290: Add AWH continuation consistency checking
AWH now checks at checkpoint continuation that the number of
visits/samples matches the update count. This catches un...
01:29 PM GROMACS Bug #2540 (Resolved): Thread-MPI error in GROMACS-2018
01:28 PM GROMACS Bug #2553 (Accepted): Incorrect COM velocity correction with frozen atoms
The mass for COM removal groups includes the masses of frozen atoms, when present. This leads to a too small velocity...
12:00 PM GROMACS Bug #2549 (Resolved): Inconsistent graph PBC results with monomers connected by restraints
Applied in changeset commit:0ef40b73132cefee07bb7eca443208bb1d1b4c7c.
10:15 AM GROMACS Bug #2551 (Resolved): COM motion removal moves frozen atoms
Applied in changeset commit:1645a388673d7bb83479196372d3de21cb59816b.
10:15 AM GROMACS Bug #2542 (Resolved): Freezing does not work with constraints
Applied in changeset commit:f0bcda840dd857e8d99c66d1adce95eeb00cc857.

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