AMBER Archive (2008)

Subject: Re: AMBER: What's making my system lose total energy?

From: David Cerutti (dcerutti_at_mccammon.ucsd.edu)
Date: Mon Mar 17 2008 - 22:52:10 CDT

Heathen! Burn him!

Yes, I mentioned at the coda to my query that I had looked very hard to
make sure this system hard truly equilibrated, and have simulated it for
many ns in NPT as well as NVT before beginning NVE dynamics. I suspected
that the nscm may be slowly bleeding away energy; I think that my problems
are solved, so thank you!

Dave
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