[AMBER] van der Waals parameters GAFF UFF OPLS

From: Bruno Falcone <brunofalcone.qo.fcen.uba.ar>
Date: Tue, 20 Dec 2016 13:58:01 -0300

Hi, I'm working with molecules that contain atoms not parametrized by
GAFF. My strategy is to obtaing the missing van der Waals parameters
from other force fields, such as UFF and OPLS.

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)
# Atom r1 theta0 x1 D1 zeta Z1 Vi
Uj Xi Hard Radius
param C_3 0.757 109.47 3.851 0.105 12.73 1.912 2.119
2 5.343 5.063 0.759

atom 84 13 CT "Alkane >C<" 6 12.011 4
vdw 84 3.5000 0.0660


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Received on Tue Dec 20 2016 - 09:00:04 PST
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