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- 01:26 PM GROMACS Revision cfb5177f: Patch gmxapi for Python 3.7
- This is a minimal patch to fix gmxapi typing on Python 3.7.
- 12:14 PM GROMACS Feature #2585: Infrastructure supporting external API
- FYI, the promise is that all of the gerrit changes to implement these milestones will be posted no later than Aug 31....
- 12:16 PM GROMACS Bug #2502: nonbonded interactions go missing with GPU when an empty domain goes non-empty
- Slightly dumb & OT question--we noticed a situation yesterday (system a bit too complicated for a bug report, and I t...
- 11:30 PM GROMACS Feature #2585: Infrastructure supporting external API
- The thought is that TPR file-writing should be permitted but not required. There are obvious API tasks where writing...
- 12:57 PM GROMACS Bug #2406: legacy forcefield files with GB trigger segfault
- Yes, it does. Thanks for the fast patch!
- 10:58 PM GROMACS Bug #2406: legacy forcefield files with GB trigger segfault
- I should clarify that the simulation in no way used GB; it was having the ff parameters in the topology that caused t...
- 10:57 PM GROMACS Bug #2406 (Closed): legacy forcefield files with GB trigger segfault
- I just encountered a weird bug working off master:
Using an older toplogy / CHARMM ff file that included gb.itp, I g...
- 09:26 AM GROMACS Feature #1347: future of tables
- Just a quick note here--Christoph reminded me that as far as we know, tabulated potentials are still not supported wi...
- 07:05 PM GROMACS Revision 54821ced: Rework and rename gmx_select_gpu_ids
- This change makes clear that this function now produces a validated
mapping of intra-node PP ranks (ie with GPU tasks...
- 07:30 PM GROMACS Task #2045: API design and language bindings
- Design work is ongoing. Eventually a draft API spec and before that a simple usage diagram will come here.
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