[gmx-users] error in NVT run

Hermann, Johannes J.Hermann at lrz.tu-muenchen.de
Mon Jul 10 15:13:51 CEST 2017

Hello Aman,

this probably means that your system is not well equilibrated. You can 
try a smaller time step. But I would also recommend to google the error 
and you will find a lot of qualified suggestions.

All the best


On 10.07.2017 14:33, Aman Deep wrote:
> hello,
> I was trying to simulate a protein of 1200 residues, during NVT run I got
> error repeatedly that is:
> *step 11: Water molecule starting at atom 115665 can not be settled.*
> *Check for bad contacts and/or reduce the timestep if appropriate.*
> please tell me what is reason for it and how to solve it??
> thank you

*Technische Universität München*
*Johannes Hermann, M.Sc.*
Lehrstuhl für Bioverfahrenstechnik
Boltzmannstr. 15
D-85748 Garching
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Fax: +49 8928915714

Email: j.hermann at lrz.tum.de

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