Re: AMBER: about define improper torsion in .frcmod file

From: David A. Case <>
Date: Wed, 4 Apr 2007 08:25:11 -0700

On Wed, Apr 04, 2007, Chengwen Chen wrote:
> 1. Since the four atom defined for improper torsion is not serially bonded,
> how did LEAP recognize the atom ?

LEaP looks for all atoms with exactly three bonded neighbors. It then checks
to see if there is an improper defined with those atoms types. If so, it uses
it; if not, no improper term is used.

...hope this helps....dac

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Received on Sun Apr 08 2007 - 06:07:09 PDT
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