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

[Wes Barnett]

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

> 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
http://wbarnett.us