Set up NPT simulation in cubic PBC-box

From: Xi Cheng (
Date: Thu Apr 26 2012 - 16:22:33 CDT


Is it possible to allow the three orthogonal dimensions of the periodic cell to fluctuate
and keep the ratio of the unit cell in x-y/y-z/z-x plane constant at the same time?

Or is there any other way to run NPT simulation in cubic PBC box?


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