[gmx-users] A question on Berendsen NVT ensemble

Lianqing Zheng lzheng at me.rochester.edu
Wed May 1 21:06:59 CEST 2002

I also got problem with NPT emsemble using NH and Andersen methods.
Actually this is why I came to try Berendsen method. My code is running
well with NH's NVT, but becomes unstable for NPT ensemble. The symptom is
the frequency of oscillation of pressure (or volume) becomes bigger and
bigger and finally the program crashes. Reducing time step (I tried 0.1fs)
or enlarging mass of volume seems not to solve this problem.

What do you think about this? Thanks.


>How you tried Nose-Hoover?
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