[gmx-users] Water molecule can not be settled

[Ester Chiessi]

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?

Thanks in advance for any help

Ester


--
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
Phone: 39*6*72594462
       39*6*72594874
Fax:39*6*72594328