[gmx-users] g_wham gets stuck
amarcovitz at gmail.com
Wed Apr 28 21:01:17 CEST 2010
I have some problems with g_wham, and i already gone through all the
postings and didn't find a hint..
basically, I'm trying to calculate PMF between two charged plates. I've
performed a pulling simulation between the 2 plates according to Justin's
UMBRELLA tutorial in the website (all steps, i.e., minimization,
equilibration etc. up to that point work fine)
from the pulling i generated input configurations for the umbrella sampling
runs (pull=umbrella , rate=0.0), which are 15 ns long
and collected all the output pullf.xvg and *.tpr files.
i then run g_wham (with -it and -if) and it works fine at the beginning, but
then the computer simply gets stuck (!?) and the calculation is killed -
with no error massage.
what is it that I'm doing wrong?
it looks like my output data (pullf and tpr files) are fine, but is it
possible that some of them causing the problem?
this is really frustrating..
need your help,
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