[gmx-users] Water molecule can not be settled

[Ester Chiessi]

Christoph Freudenberger wrote:

> > t = 48.064 ps: Water molecule starting at atom 1865 can not be settled.
> > Check for bad contacts and/or reduce the timestep.Fatal error:
> > t = 48.064 ps: Water molecule starting at atom 1865 can not be settled.
> > Check for bad contacts and/or reduce the timestep. <------------------------
> >                               ^^^^^^^^^^^^^^^^^^^                          |
> > I verified a short contact between atoms of two water molecoles, not       |
> > involved in the hydration shell of the solute.                             |
> >                                                                            |
> > How may I go on?  ----------------------------------------------------------
>
> What's your timestep?
> Do you use NPT or NVT?

Thanks for your answer.The timestep was 1 fs and I'm using NVT.

>
>
> regards
> --
> Christoph Freudenberger
> Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
>
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--
Ester Chiessi
Dipartimento di Scienze e Tecnologie Chimiche
Universita' di Roma "Tor Vergata"
Via della Ricerca Scientifica
00133 Roma (Italy)
http://www.stc.uniroma2.it/cfmacro/cfmacroindex.htm
e-mail: ester.chiessi at uniroma2.it
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