AMBER Archive (2006)

Subject: Re: AMBER: set a trucated octahedron box in Leap

From: David A. Case (case_at_scripps.edu)
Date: Mon Sep 11 2006 - 10:56:59 CDT

On Mon, Sep 11, 2006, Vlad Cojocaru wrote:
>
> I have an equilibrated periodic system (truncated octahedron box) and I
> want to do a very small modification of the system using Leap. In the
> meantime I want to retain all info regarding periodicity (box shape and
> dimensions).

For truncated octahedron, you probably will have to manually edit the last
line of the coordinate file to match what was there in the earlier file
(before the change).

...good luck...dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu