Re: Re: Pressure oscillation in NPT

From: lcr312 (lcr312_at_163.com)
Date: Thu Mar 27 2008 - 21:53:07 CDT

Thinks

lcr312 http://www.3aproxy.com/
2008-03-28

Xinguang,
this has been discussed many times before. Please see previous
discussions on namd-l (eg,
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/3906.html) and
the namd manual entry on pressure control
(http://www.ks.uiuc.edu/Research/namd/2.6/ug/node32.html).
Best,
Peter

Xinguang Cheng wrote:
> Dear all,
>
> I do NPT simulation on pure water system. I minimize it for 1000
> steps and switch to NPT with periodic boudnary condition for 3000
> steps. After that, I use .xsc file and run it until the volume
> appoaches to constant ( I check it in Namd Plot in VMD ). But I've got
> a problem, I set the pressure P=1.0 bar. But I find that the
> pressure is oscillating dramatically, (between about -500 to 500
> bar). Can you help me on that? Thank you very much!
>
> All the best,
> Xinguang
>
>

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