[gmx-users] My simulation box was shrunk !!
jalemkul at vt.edu
Fri Oct 19 02:49:51 CEST 2012
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
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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