Re: [AMBER] does iwrap=1 work with dodecahedra ?

From: David A Case <case.biomaps.rutgers.edu>
Date: Thu, 31 Jan 2013 07:54:12 -0500

On Thu, Jan 31, 2013, Thomas Evangelidis wrote:
>
> I ran a short simulation with pmemd.cuda using the following parameters but
> the truncated octahedron was gradually reshaped to a parallelepiped box. Am
> I doing something wrong?

Doens't sound like it. There are various ways to represent a truncated
octahedron. If you want to view the results as an ocatahedron, use the
"familiar" keyword in the image command in ptraj or cpptraj.

...dac


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Received on Thu Jan 31 2013 - 05:00:02 PST
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