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