AMBER Archive (2008)

Subject: AMBER: Torsion potential in GAFF / "statistic value of parm94"

From: Alexander Metz (alexander_metz2000_at_yahoo.de)
Date: Fri Mar 14 2008 - 07:53:10 CDT

Dear AMBER users,

during the parametrization of some bis- and ter-oxazole derivatives I have noticed the parametrization of the inter-ring torsion in GAFF:

X -cc-cd-X 4 16.000 180.000 2.000 statistic value of parm94
X -cc-cc-X 4 16.000 180.000 2.000 statistic value of parm94
X -cd-cd-X 4 16.000 180.000 2.000 statistic value of parm94

Now I have a few questions considering this parametrization:

I) What means "statistic value of parm94", where do these parameters come from ... they are not mentioned in the "Development and Testing of a General Amber Force Field" paper.

II) Why are the values of the torsional potential for "single bonds" (X -cc-cc-X) and "double bonds" (X -cc-cd-X) in the aromatic system identical. Shouldnt there be a different torsional behavior ?

Best regards,

Alexander Metz

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