Re: Re: Pressure oscillation in NPT

From: lcr312 (
Date: Thu Mar 27 2008 - 21:53:07 CDT



this has been discussed many times before. Please see previous
discussions on namd-l (eg, and
the namd manual entry on pressure control

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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