AMBER Archive (2002)

Subject: C=C=C bending parameters

From: Jones de Andrade (johannes_at_iq.ufrgs.br)
Date: Sun Jun 09 2002 - 15:55:33 CDT

Hello all!

I was just wondering if anyone here has developed or knows a reference
where such a thing like a C=C=C bending parameters were developed. I don't
need this kind of parameter, but I have a system where part of the
equilibrium angles are of about 180 deg., and I don't know what kind of
approach can I do. Does anybody here develped it before, or knows any
reference where I can find the parametrization of the bending of this wide
angle?
Really thanks for anything.

Sincerally yours,

Jones

        ***********************************************************
        * Jones de Andrade *
        ***********************************************************
        * Theoretical Chemistry Group * Grupo de Quimica Teorica *
        * http://www.iq.ufrgs.br/theochem.html *
        * Institute of Chemistry * Instituto de Quimica *
        * http://www.iq.ufrgs.br/ *
        * Universidade Federal do Rio Grande do Sul *
        * http://www.ufrgs.br/ *
        * Brasil *
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        * E-mail:johannes_at_iq.ufrgs.br *
        * ICQ UIN: 17929775 *
        ***********************************************************
        * "We turn molecules into numbers, *
        * and numbers into molecules..." *
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