AMBER Archive (2006)

Subject: Re: AMBER: hessian calculation

From: David A. Case (case_at_scripps.edu)
Date: Tue Mar 28 2006 - 17:52:14 CST

On Tue, Mar 28, 2006, sebnem wrote:

> My question is how the force constant on the restrained atoms
> can effect the second derivative of the potential with respect to the
> non-restrained coordinates?

It should not have such an effect. I wonder if your qualitative description
really captures exactly what you did. Why were you changing the force
constant for the restraining forces?

...dac

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