Re: [AMBER] van der Waals parameters GAFF UFF OPLS

From: David Case <>
Date: Tue, 20 Dec 2016 13:31:42 -0500

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:
> 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:

...hope this helps...dac

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Received on Tue Dec 20 2016 - 11:00:02 PST
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