GROMACS development

10/16/2018

10:15 AM GROMACS Revision f3729f9d: Move gmx_ffparams_t to forcefieldparameters

Change-Id: I4639211f419724bcf3282140c8291e0b1272abe5

10/15/2018

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
co...

10/04/2018

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...

10/03/2018

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...