Re: AMBER: NTT for production run

From: David A. Case <case.scripps.edu>
Date: Wed, 15 Mar 2006 12:21:52 -0800

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.scripps.edu
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Received on Sun Mar 19 2006 - 06:10:18 PST
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