From: Olya Kravchenko (ovkrav_at_gmail.com)
Date: Wed Aug 24 2016 - 17:50:36 CDT
just another question about umbrella sampling calculations for ion
permeation and colvar input file.
The harmonic restraint part for my input file looks like this now:
I would like to measure PMF for the ion moving between 134 and 108. Do
I understand it correctly that I have to use 108 for targetCenters?
When I use 108, namd quits. But when I use smaller numbers (up to 54)
it runs normally. Why would that be the case?
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