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 Phone:+902123381542
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