Re: AMBER: hessian calculation

From: David A. Case <>
Date: Tue, 28 Mar 2006 15:52:14 -0800

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?


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Received on Sun Apr 02 2006 - 06:10:09 PDT
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