Pressure oscillation in NPT

From: Xinguang Cheng (xcheng_at_nd.edu)
Date: Thu Mar 27 2008 - 10:14:38 CDT

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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