From: Chris Harrison (charris5_at_gmail.com)
Date: Fri Sep 03 2010 - 10:57:44 CDT
Mark,
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.
Best,
Chris
On Fri, Sep 3, 2010 at 9:53 AM, Mark M Huntress <markmh_at_bgsu.edu> 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 Å 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 char_at_ks.uiuc.edu Voice: 217-244-1733 http://www.ks.uiuc.edu/~char Fax: 217-244-6078
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:56:06 CST