[gmx-users] water molecule cannot be settled during minimization!!!!

Wes Barnett w.barnett at columbia.edu
Tue Nov 7 14:20:45 CET 2017

On Mon, Nov 6, 2017 at 12:17 AM, Seera Suryanarayana <palusoori at gmail.com>

> Dear gromacs users
> I am trying to simulate one protein with 180 residues. During energy
> minimization I got the falling error.
> Fatal error:
> step 26: Water molecule starting at atom 28787 can not be settled.
> Check for bad contacts and/or reduce the timestep if appropriate.
> I have reduced the em step size from 0.01 to 0.02  as I got this suggestion
> from archives. I  still have the same problem. I request you to give a
> suggestion how to resolve it.

You went the wrong direction and increased the size of the time step,
unless that is a typo.

> Thanks in advance
> Surya
> Graduate student
> India.

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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