[gmx-users] Water molecule can not be settled

[Christoph Freudenberger]

Ester Chiessi wrote:
> Dear all,
> 
> I was equilibrating my system (a polymer in a water box, at 303 K ) and the total
> energy drift was decreasing as expected.
> After about 50 ps of MD, my calculation stopped with the following message (the
> timestep was 1 ps):
> 
> 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?

regards
-- 
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785