AMBER Archive (2006)

Subject: Re: AMBER: NTT for production run

From: David A. Case (case_at_scripps.edu)
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.

....dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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