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

[Ozge Engin]

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

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Ozge Engin
Department of Computational Science & Engineering
Koc University, Turkey
Phone:+902123381542
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