Dear all,
I have finished an improper dihedral scan, ca-ca-ca-sy. It's an improper dihedral in benzenesulfonic acid. I am not sure the equation of improper dihedral in AMBER, is that Vn(1+cos(nx-r))? I used the equation to get a vergy huge Vn, which is 58.596 kcal/(mol*rad^2), n=2.0 and r=179.01 degree. But I saw the largest Vn is 14 kcal/(mol*rad^2) in GAFF. Did I use the wrong equation?
Cheers,
Xiaoquan Sun.
2013-08-20
X Sun
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Received on Tue Aug 20 2013 - 12:00:04 PDT
