AMBER Archive (2001)

Subject: E is not constant in NVE

From: Hungie Hungie (hungie01_at_hotmail.com)
Date: Mon Nov 05 2001 - 03:03:10 CST

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Dear Amber Users,

I am running MD of DNA 40 mers. In equilibration step I used NPT ensemble
and afterthat, production run, I switched to NVE. Up to now the production
run is about 300 ps and I found that the Energy is not constant. In other
word, from 1 ps to 300 ps, the E change from -69897 kcal/mol to -70265
kcal/mol with -1 kcal/mol per 1 ps.

Is this behavior normal for NVE? Any suggestion is appreciated.
Thank you very much in advance.

Hungie

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