On Tue, Dec 20, 2016, Bruno Falcone wrote:
>
> However, it is not clear how to convert the parameters from one force
> field to the other. Was wondering if you could help me with this, and
> hopefully this explanation will be useful for other members of the forum
> in the future.
>
> For instance, for an sp3 carbon we have the following:
>
> GAFF
> atom Rmin epsilon
> c3 1.9080 0.1094
>
> UFF (here I believe x1 corresponds to Rmin and D1 to epsilon but
> evidently x1 != Rmin)
Amber's "Rmin" is a radius, and is half what other force fields might call
Rmin (the distance between like atoms at the energy minima.
See also: http://ambermd.org/Questions/vdwequation.pdf
...hope this helps...dac
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Received on Tue Dec 20 2016 - 11:00:02 PST
