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

[David van der Spoel]

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.
http://www.icm.uu.se