AW: Set up NPT simulation in cubic PBC-box

From: Norman Geist (
Date: Fri Apr 27 2012 - 00:42:29 CDT

Hi Xi,


as far as I know, u can only fix the ratio between x and y. Maybe we can
help you, when you explain what you want to do, and why you want to have an
exactly cubic box.


Norman Geist.


Von: [] Im Auftrag
von Xi Cheng
Gesendet: Donnerstag, 26. April 2012 23:23
Betreff: namd-l: Set up NPT simulation in cubic PBC-box




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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