Re: solute movement in periodic box

From: Chris Harrison (
Date: Fri Sep 03 2010 - 10:57:44 CDT


If you have a periodic simulation the water will:
a) continue moving beyond the imaginary boundaries of the periodic
cell IF you are not using the keyword "wrapall"
b) will wrap around the periodic cell coming in the opposite side if
you have specified to wrap coordinates.


On Fri, Sep 3, 2010 at 9:53 AM, Mark M Huntress <> wrote:
> Hi, I was wondering if it is unusual, or indicative of a problem, if the solute molecule of interest moves to the edges, in fact, across the edges, of an 8 methanol solvent box with periodic boundary conditions.
> Thanks.

Chris Harrison, Ph.D.
Theoretical and Computational Biophysics Group
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801              Voice: 217-244-1733       Fax: 217-244-6078

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