AMBER Archive (2006)

Subject: RE: AMBER: NTT for production run

From: Ross Walker (
Date: Wed Mar 15 2006 - 10:21:50 CST

Hi Vlad,

> At least in explicit water, according to tests that I have performed,
> ntt=0 in production runs leads to steady decrease in T (and kinetic
> energy).

Try repeating it with constant volume - i.e. NVE. I don't think you can
expect a constant pressure simulation to necessarily conserve energy,
although I could be wrong. Once you have equilibrated a suitable pressure
you should probably switch back to constant volume anyway. The same types of
arguments apply to the type of barostat as to the thermostat.

All the best

|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
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