[AMBER] volume in pytraj?

From: Shayna Hilburg <shayna.hilburg.gmail.com>
Date: Fri, 16 Aug 2019 17:56:12 -0400

Hi all,

I am looking to find the volume of an NPT simulation done in a truncated
octahedron simulation box.
In CPPTRAJ, the volume command works. However, in pytraj, I just get an
array of -1 values regardless of mask. Is there a way to calculate the
simulation cell volume in pytraj?
I'd like to use this to better understand and compare my number density

Thank you!
Shayna Hilburg
AMBER mailing list
Received on Fri Aug 16 2019 - 15:00:02 PDT
Custom Search