VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Sep 17 2014 - 22:47:25 CDT

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On Wed, Sep 17, 2014 at 7:45 PM, Casey Johnson <jcj7_at_case.edu> wrote:
> Hello,
>
> I have PBC with box length of 300A. When I use the gofr plugin with a cutoff
> of 300A and PBC, it only goes to about 200A. What is the reason for this
> results? Is it possible to have the gofr extend the full 300A?

be grateful. most codes that compute the g(r) only extend to half the
(smallest) box diameter.
going beyond that requires smarter normalization (what VMD does) or
using replicated data (which doesn't add any meaningful information).

axel

>
> Thanks.
>

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

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