Hi, All,
I am simulating an interface system composed of methane gas and liquid water in the NPT ensemble. The temperature is well controlled by using either the Berendsen or the Nose-Hoover T-couplings. As for pressure, the Berendsen P-coupling also works well. However, the Parrinello-Rahman P-coupling always produces a higher pressure than the expected. For example, I set ref_p=300 bar in the mdp file but obtain an average pressure as ~330 bar (over 0.5 ns). I test the tau_p in the range 0.1 ~ 10 ps, the case does not change. When I test the single-phase system, i.e., pure water, the Parrinello-Rahman P-coupling can indeed produce the expected pressure with the deviation less than 2 bar. What is the matter in the two-phase system? Thanks a lot. Guang-Jun _________________________________________________________________ 怎样买车票更方便？微软春节搜索，第一时间为您提供火车票信息！ http://piao.live.com/?form=PANER01
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