AMBER Archive (2009)

Subject: Re: [AMBER] missing amber force field parameters

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Thu Apr 16 2009 - 04:41:44 CDT

Dear Neha,

> I am running simulations using amber ff. I am looking for angle parameters
> for CM-CT-N (amber atom types) where CM is the sp2 carbon in alkene, CT is
> sp3 carbon and N is sp2 nitrogen in amide group.

What about duplicating C -CT-N ?

You could keep the force constant & adapt Theta0 to a value closer to
that in your structure (from QM optimization or X-ray structures).

regards, Francois

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