AMBER Archive (2006)

Subject: RE: AMBER: NTT for production run

From: Ross Walker (ross_at_rosswalker.co.uk)
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
Ross

/\
\/
|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu