[gmx-users] error calculation via bootstrapping method in umbrella sampling simulation

Ozge Engin ozge.engin at gmail.com
Tue Jan 18 10:09:12 CET 2011

Hi All,

I have performed an umbrella sampling simulation, and calculated the error
via bootstrapping method implemented in the Gromacs. I used the following
command line :

Here, -bsres option gives an output file (bsResult.xvg) with average
potential values and corresponding standard errors depending on the block
size used and number of bootstraps. I could not find a way to calculate the
error for the umbrella sampling simulation by means of that output file.

Thanks in advance

Ozge Engin
Department of Computational Science & Engineering
Koc University, Turkey
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110118/e7eba87f/attachment.html>

More information about the gromacs.org_gmx-users mailing list