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
Ross
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|\oss Walker
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Received on Sun Mar 19 2006 - 06:10:14 PST
