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- 02:49 PM GROMACS Bug #2388: inconsistent pinning behavior due to missing SMT info on AMD Zen
- Well, it's not technically a bug since the hardware info module properly detects that we can't see it, and correctly ...
- 04:24 PM GROMACS Feature #1842: Replace XML with JSON
- Mark and I had another chat about JSON and our best strategies for it, partly based on recent development in JSON lib...
- 12:39 PM GROMACS Bug #2370 (Resolved): pdb2gmx does not report why chains of residues are teminated
- Applied in changeset commit:541e7d05da570755b263f5ada97215b96e61781c.
- 10:51 AM GROMACS Revision 541e7d05: Improve pdb2gmx for nonstandard residue types
- If explicit non-blank chain identifiers are set, it
will now be a hard error if the residue types in each
chain do no...
- 09:30 AM GROMACS Revision 24db1d08: Clarified gmx rmsf documentation
- Made it clearer what input files coordinates
are taken from when writing B-factors.
- 12:15 AM GROMACS Task #2320 (Fix uploaded): documentation of gmx rmsf
- 12:02 AM GROMACS Bug #2205 (Closed): mdrun -cpi unable to find files despite correct location
- Feel free to reopen if we missed something.
- 12:02 AM GROMACS Bug #2205 (Rejected): mdrun -cpi unable to find files despite correct location
- I have played around a tested a few different things.
First, as long as you invoke mdrun exactly the same way in t...
- 10:50 AM GROMACS Task #2375: Clarify execution phases for MD simulation
- For the first step, I think it will be much simpler to move/modify existing code so that all reading of input files a...
- 12:00 AM GROMACS Bug #2125: Hexagonal PBC and MPI
1) Is that only an issue at the start of a simulation, or could it ever be distorted to reach this shape du...
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