Re: deformed water box after heating

From: Jerome Henin (
Date: Tue Oct 24 2006 - 10:18:20 CDT

Don't use a flexible cell.

On Monday 23 October 2006 22:40, Dhiraj Srivastava 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?

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:42:44 CST