E is not constant in NVE

From: Hungie Hungie <hungie01_at_hotmail.com>
Date: Mon 05 Nov 2001 16:03:10 +0700

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.


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Received on Mon Nov 05 2001 - 01:03:10 PST
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