[gmx-users] Molecule leave from the simulation box

Wes Barnett w.barnett at columbia.edu
Thu Sep 21 14:52:16 CEST 2017

On Wed, Sep 20, 2017 at 11:53 PM, Sameer Edirisinghe <nootsam at gmail.com>

> Dear Users,
> I have done simulation for polymer system which is having 20 molecules. But
> after nvt equilibrium 2 molecules leave the simulation box. Is this
> affecting to my production run or analysis?
> Is it possible to re-center all molecules?

James "Wes" Barnett
Postdoctoral Research Scientist
Department of Chemical Engineering
Kumar Research Group <http://www.columbia.edu/cu/kumargroup/>
Columbia University
w.barnett at columbia.edu

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