Hi,
Well, tau_p rather controls how the pressure fluctuates around the
average..., ref_p is your attempt to control the average (if your
system is set up properly).
Cheers,
Tsjerk
On 1/5/07, Mark Abraham <[EMAIL PROTECTED]> wrote:
> Dear all,
> I am running md simulations on a decapeptide, using pressure coupling
> [npt].
> My box is octahedral and box dimensions are set at peptide length plus
> twice
> the cut-off as recommended. I have set tau_p to be 1.0 ps. After 1 ns ,
> the
> average pressure had come down to 2.6 bar, though fluctuations were quite
> high. [Standard deviation 150.8 ] But after 6ns, the pressure has risen
> again to 4.6 bar. Can you please advise me on this?
What was your equilibration regime? Over what length of time are you
calculating these average pressures?
> Also, can you please
> tell me if there is any correlation between pressure average and tau_p
> values?
Yes, there will be for a properly set-up system.
Mark
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--
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623
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