Re: shape change of water box and peptide move out

From: Kyle Gustafson (
Date: Fri Jul 29 2005 - 16:46:11 CDT


What evidence indicates that the peptide escaped the box? Perhaps it is
only a graphics demon...


On Fri, 29 Jul 2005, Dong Luo wrote:

> I have runned my peptide in period water box for
> several times. Some were heat annealing processes. I
> found sometimes the waterbox changed its shape and
> holes appeared in it. Also part of the peptide moved
> out from water from time to time. Without solid
> background in molecular simulation, I dunno what it
> means and weather it will make the results totally
> nonsense. Any instructions or guide on reading
> materials will be great appreciated.
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Kyle Gustafson
IREAP Bldg #223
Paint Branch Drive
University of Maryland
College Park, MD 20742-3511
(301) 405-4923

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