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- 02:36 PM GROMACS Bug #2482: Atoms/molecules in freezegrps move and system crashes
- Note that you can run your 2015.1.5.tpr in versions 2016 and 2018 as well.
I don't understand why there would be a...
- 09:46 AM GROMACS Bug #2482 (Feedback wanted): Atoms/molecules in freezegrps move and system crashes
- I don't see any significant motion in the water.
The instability could easily be caused by a different configurati...
- 09:19 AM GROMACS Bug #2485: pull with cylinder geometry
- We can't check for pull group order issues. Each pull group is a valid group.
In this very particular case I noticed...
- 04:04 PM GROMACS Bug #2486 (Fix uploaded): Indexing issue in the pull code
- 04:01 PM GROMACS Bug #2486 (Fix uploaded): Indexing issue in the pull code
- When determining if the COM of pull groups should be computed, the indexing range of group for each pull coordinate...
- 03:57 PM GROMACS Bug #2485 (Rejected): pull with cylinder geometry
- The order of your groups seems to be incorrect. As the documentation says, the first group is the cylinder reference ...
- 09:17 AM GROMACS Revision 585cff6c: Move natoms_mol out of gmx_molblock_t
- natoms_mol is derived information, so moved to MolecluleBlockIndices.
- 03:15 PM GROMACS Bug #2477: Include statement in forcefield.itp not working
- the gbsa files have been removed in master
- 11:24 AM GROMACS Revision 5f036eea: Convert gmx_molblock_t to C++
- Changed posres pointers in molblock to std vector.
Also moved the derived helper index data into a separate struct.
- 10:15 PM GROMACS Bug #2473: mdrun sometimes stalls due to large coordinates with no constraints
- Summing is not more efficient than a per atom check and not better either.
We can check if displacement in a step is...
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