AMBER Archive (2004)

Subject: Re: AMBER: Temperature Regulation

From: Andreas Svrcek-Seiler (svrci_at_tbi.univie.ac.at)
Date: Tue Jul 27 2004 - 09:09:51 CDT

Hi,
>
> A V E R A G E S O V E R 500000 S T E P S
>
>
> Etot = -4942.7336 EKtot = 206.8291 EPtot =
> -5149.5627
> EKCMT = 101.6708 VIRIAL = -2001.3074 VOLUME =
> 9759.0138
> Density =
If I understood your mail correctly, you have 432 waters.
Therefore, there seems far too much kinetic energy in
center of mass translation. That's no solution,
but it might be a hint where to look.
I hope that helps
Andreas 

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