From: Shyno Mathew (sm3334_at_columbia.edu)
Date: Fri Aug 30 2013 - 11:07:49 CDT
I am trying to set up some free energy calculations, this is my first time
doing this. So, I am trying to set up the system as mentioned in the
"A tutorial to set up alchemical free energy perturbation calculations in
As the first step, I am writing the .fep input file which contains all toms
(appearing, disappearing and non-changing atoms).
However, my system is much bigger and when I try to write the .fep file, I
am not sure how to assign atom serial number after the first 99999 atoms.
For this system, I have another 8233 atoms.
thanks in advance for your help,
-- Shyno Mathew PhD student Department of Chemical Engineering Columbia University
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