[gmx-users] Re: simulation crash with GROMOS96 force field
Vitaly V. Chaban
vvchaban at gmail.com
Sun Jan 24 20:22:13 CET 2010
Dear Chris -
> 1. put a single solute in a large vacuum box and use the sd
> integrator. Can you reproduce the problem?
No problem in vacuo found.
> 2. Remove the dihedral parameters entirely. Can you reproduce the problem?
The problem appeared between carbon and hydrogen 1-4 atoms... Would
you advise to remove them from [pairs] section?
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