[gmx-users] Water molecule can not be settled

[Christoph Freudenberger]

Ester Chiessi wrote:
> 
> Christoph Freudenberger wrote:
> 
>>> 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?
> 
> 
> Thanks for your answer.The timestep was 1 fs and I'm using NVT.
Ok, that's resonably small... I just coudn't believe it was really 1p(!)s
as you wrote before.

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