From: Ebru Çetin (ebrucetin.ku_at_gmail.com)
Date: Tue Jun 23 2015 - 00:23:19 CDT
Dear NAMD Users,
I am trying to calculate free energy using Jarsynski's equality in steered
MD. I am following Deca-Alanine tutorial and everything goes in well
agreement with the tutorial until free energy calculation. I am using
constant velocity pulling for 10 trajectories as v = 0.01 A/ps and 1 fs/ts.
I am using cumulants script for free energy calculation and after a point
Fexp starts to give INF as result. But the force applied goes 800 pN at
maximum. So, I think work cannot be such a large value to return INF.
Thanks for the help.
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