[gmx-users] Bootstrapping using g_wham

rainy908 rainy908 at yahoo.com
Thu Jun 14 23:51:07 CEST 2012


I am currently using bootstrapping in g_wham to estimate the uncertainty in my PMF.  I use a number of 1000 bootstraps.  

/software/gromacs/gromacs-4.0.7-plumed-1.2.0-x86_64/bin//g_wham \
 -ip gwham.dat \
 -bins 5000 \
 -hist histo.xvg \
 -bsres bsResult.xvg \
 -nBootstrap 1000

This process has been running on 1 node for the past 4 days straight, and I am not sure when it will ever finish.  Should I be concerned?

Thanks again,

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