Re: AMBER: united atoms

From: Bill Ross <>
Date: Tue, 28 Mar 2006 09:02:01 -0800 (PST)

> I have read that leap doesn't handle united atoms?!

Leap only handles planar improper torsions, and united atom has
a need for nonplanar ones to compensate for omitted H's. That is,
you can define a nonplanar improper, but can't reasonably predict
wheter it will be applied in the right direction.

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Received on Sun Apr 02 2006 - 06:10:08 PDT
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