[gmx-users] Re: simulation crash with GROMOS96 force field

Justin A. Lemkul jalemkul at vt.edu
Mon Jan 25 21:27:41 CET 2010

Vitaly V. Chaban wrote:
>> 1. No problem at all in vacuo? That with a 1 fs timestep and the sd
>> integrator? Strange then that your molecule is ok and the water is ok,
>> but they are unstable together. Perhaps your'e not getting any LJ
>> interactions (or not correct ones) between your solute and water? That's
>> where I would focus my efforts if I was you. I suppose it could also be
>> solute-solute LJ problems...
> If I switch off electrostatics between CIP and water, the problem
> disappeared... Maybe it's really worth to use a smaller timestep for
> this system ...

Can you post your .mdp file?



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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