- Registered on: 03/12/2013
- Last connection: 10/05/2018
- 10:15 AM GROMACS Revision f3729f9d: Move gmx_ffparams_t to forcefieldparameters
- Change-Id: I4639211f419724bcf3282140c8291e0b1272abe5
- 10:45 AM GROMACS Feature #2626 (Resolved): Enable outputting average pull forces (and positions)
- Applied in changeset commit:e2e75fc35947f530cb0c58c914bc0e9fa1994318.
- 10:32 AM GROMACS Revision e2e75fc3: Enable output of average pull force and positions.
- Write pull data to checkpoints to keep a proper average.
Add option whether to write instantaneous or average pull
- 09:44 AM GROMACS Feature #2667: Suggested steps for calculating entropy in solution and binding
- If it should be discouraged that would indeed be good to note. I think giving a brief list how to do it best in the L...
- 09:40 AM GROMACS Bug #2668: gmx anaeig entropy output are not consistent between runs
- I'm not uploading the .xtc file. I could do that if needed.
- 09:10 AM GROMACS Bug #2668 (New): gmx anaeig entropy output are not consistent between runs
- The entropy results I'm getting from anaeig are not consistent.
In this case I'm have a molecule/ligand in solutio...
- 09:02 AM GROMACS Feature #2667 (New): Suggested steps for calculating entropy in solution and binding
- I think it would be good to include in the manual (or in the gmx anaeig/covar tools) a brief guide to how to calculat...
- 08:53 AM GROMACS Bug #2666 (Closed): anaeig is not calculating entropy using the quasiharmonic formula anymore
- There is no documentation that the QH formula for calculating entropy is no longer used by anaeig or why it is no lon...
- 07:15 PM GROMACS Bug #2625 (Resolved): Movement of pull group COM atom of a large pull group can cause crashes
- Applied in changeset commit:b59c3db50186e7d96e97c8c620d08caf628e6a84.
- 07:01 PM GROMACS Revision b59c3db5: Allow using COM of previous step as PBC reference
- Add an option, when pulling, to use the COM of the group of
the previous step, to calculate PBC jumps, instead of a r...
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