Re: deformed water box after heating

From: Dhiraj Srivastava (dhirajks_at_gmail.com)
Date: Tue Oct 24 2006 - 07:42:57 CDT

Hi all,
       I am constraining my protein to move during the equilibration. is
this the reason for deformed water box?

On 10/23/06, Dhiraj Srivastava <dhirajks_at_gmail.com> wrote:
>
> Hi all
> 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?
>
> --
> Dhiraj Kumar Srivastava
> Department of Chemistry
> University of Missouri-Columbia
> MO, 65211
>
>

-- 
Dhiraj Kumar Srivastava
Department of Chemistry
University of Missouri-Columbia
MO, 65211
Ph. no. 001-573-639-0153

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