[gmx-users] gmx msd and standard deviation for each dt

David van der Spoel spoel at xray.bmc.uu.se
Fri Aug 24 08:49:28 CEST 2018

Den 2018-08-24 kl. 00:27, skrev Sevahn Vorperian:
> Dear All,
> I have a ring of carbons whose MSD over my simulation time I need to track.
> I understand that each MSD datapoint that gmx msd outputs is an average
> over all the carbons in the ring, but I also need the corresponding
> standard deviation of each average corresponding to a time step.
> Is there a way to accomplish this, as if I would run "gmx analyze" on each
> step of "gmx msd"?
> Thank you!
gmx msd -mol for molecules
or use an index file and run each atom separately.

David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.

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