[gmx-users] My simulation box was shrunk !!

[Justin Lemkul]

On 10/18/12 8:14 PM, Ali Alizadeh wrote:
> Dear All users
>
> Dimension of my simulation box after nvt equilibration changed, Why?
>
> My pressure for equilibration is = 300 bar
>
> My simulation box was shrunk !!
>

You're applying a huge pressure to your system, and if your starting 
configuration is not already at the density expected at 300 bar, then it will 
adjust accordingly.

-Justin

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================