AMBER Archive (2006)

Subject: Re: AMBER: Hessian matrix

From: David A. Case (case_at_scripps.edu)
Date: Tue Feb 07 2006 - 10:40:37 CST

On Mon, Feb 06, 2006, Marie Brut wrote:

> Secondly, I only need to minimize my structure and to obtain the Hessian
> matrix. Is it an obligation to calculate the normal modes to obtain it ?

No. Since you will have to modify the code anyway to get the Hessian printed
out, you can just skip the step that does the diagonalization, quitting once
you have calculated the Hessian and output it to some file.

...dac

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