AMBER Archive (2006)

Subject: Re: AMBER: NTT for production run

From: David A. Case (
Date: Wed Mar 15 2006 - 14:21:52 CST

On Wed, Mar 15, 2006, Vlad Cojocaru wrote:
> After these 100 ps I switched to production runs both with ntt=1,
> tautp=5.0 and with ntt=0 ... And I definetely observed a steady decrease
> in T and Ek. That's when I decided to go further with ntt=1, tautp=5.0 ....

I have not seen such behavior, but you don't give any quantitative idea of
how large the effect is. It sounds like you are not conserving total energy;
if that is the case, it indicates a problem that you should try to track down.



================================================================== David A. Case | e-mail: Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896 The Scripps Research Institute | phone: +1-858-784-9768 10550 N. Torrey Pines Rd. | home page: La Jolla CA 92037 USA | ================================================================== ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to To unsubscribe, send "unsubscribe amber" to