[gmx-users] Potential Energy

Yanmei Song ysong30 at asu.edu
Tue Jan 26 22:49:40 CET 2010

Dear Users:

I am in the process of setting up a new system.  I have a 8.0*8.0*8.0 nm3
system which include 27800 molecules. When the system approach equilibrium,
I found the potential energy is +3e5 (big positive number). Is this normal?
Since based on my experience, for systems in such size, the potential energy
is usually a big negative number? Does this mean that my force field
parameter or molecule structure have problems? Thanks in advance!

Yanmei Song
Ph.D. Candidate
Department of Chemical Engineering
Arizona State University
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