AMBER Archive (2007)

Subject: Re: AMBER: improper dihedral

From: David A. Case (case_at_scripps.edu)
Date: Fri Jan 26 2007 - 10:09:55 CST

On Fri, Jan 26, 2007, lishan yao wrote:

> I want to assign angle parameters for NH3 molecule. I don't know whether
> I should use three angles or two angles and one improper dihedral angle to
> restrain the molecule. Could you please comment on it?

A good start would be to use antechamber to generate a force field, then study
the result. Since there is no one "correct" way, you are free to explore
other force field possibilities. For your second alternative, be sure to pay
attention to making all three H atoms equivalent.

...regards...dac

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