From: Dhiraj Srivastava (dhirajks_at_gmail.com)
Date: Mon Oct 23 2006 - 22:12:29 CDT
no, actually at some places, specially at corners and faces (not inside the
box) there is no or less dense water, as it appears visually.
On 10/23/06, Neelanjana Sengupta <senguptan_at_gmail.com> wrote:
>
>
> 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
> USA
> Phone: 1-949-824 9921
> email: sengupta_at_uci.edu
> ****************************************
-- Dhiraj Kumar Srivastava Department of Chemistry University of Missouri-Columbia MO, 65211 Ph. no. 001-573-639-0153
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