Re: [AMBER] leap mis-specified improper dihedral

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Tue, 20 Dec 2011 16:15:31 -0800

> > When I ran xleap, I obtain an improper that is (Y-X-Y-Y) where all the
> > atoms are correct, except the sp2 center is in the second position of the
> > specified dihedral.
> This is OK: a dihedral angle is unchanged when you reverse the order of the
> atoms.

I remember deciding with Prof Kollman that the center atom should
always be in the 3rd place. Since impropers should always be planar
(since one can't depend on the sense of the cases with a duplicate
atom type), perhaps it doesn't matter.


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Received on Tue Dec 20 2011 - 16:30:04 PST
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