[gmx-users] Re: simulation crash with GROMOS96 force field
Vitaly V. Chaban
vvchaban at gmail.com
Mon Jan 25 20:57:38 CET 2010
> 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 ...
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