[MMTK] Forcefield Selection

Konrad Hinsen hinsen at cnrs-orleans.fr
Fri Jan 23 15:24:04 CET 2004


On Thursday 22 January 2004 14:49, Frank Nazare wrote:

> I have difficulty in chosing the right forcefield for my model.  My initial
> structure is made up of Nickel and Sulphur.  Although I am trying to use
> the Universal force field, I am not getting the result as expected.
>
> Can anyone suggest a appropriate forcefield for Nickel, Sulphur and Iron.

I am pretty sure that none of the force fields in MMTK is adequate. Depending 
on what exactly you want to do, no empirical force field might be adequate. 
Empirical forcefields have notorious difficulties with metals. You might want 
to look into quantum chemistry if your system has strong metallic components.
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