Re: deformed water box after heating

From: Neelanjana Sengupta (
Date: Mon Oct 23 2006 - 21:59:15 CDT

> I am heating my system (protein solvated in water box) after energy
> minimization to 300 K. but after heating, i am getting a deformed water box.
> In my configuration file, i am using Periodic Boundary condition and wrapall
> on still i am getting deformed box. is this deformation of water box is
> related to heating or is there any problem in my configuration file?
> Could you describe your 'deformation' a little bit (is it becoming a blob,
or do you see any bubbles/cavities)? Are the waters diffusing out?

Neelanjana Sengupta, PhD student
Dept. of Chemistry
Univ. of California-Irvine
Irvine, CA 92697
Phone: 1-949-824 9921

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