AMBER Archive (2007)

Subject: Re: AMBER: units in hessian matrix

From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Thu Feb 15 2007 - 11:35:07 CST

David A. Case wrote:
> On Thu, Feb 15, 2007, Marie Brut wrote:
>> Could you give me the units of the term of the hessian matrix calculated in
>> NMODE ?
>
> Amber energies are in kcal/mol, distance in Å. Hence, the hessian is
> in kcal/mol-Ų
>
> ...dac
>
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all,
isn't the matrix mass weighted ? if so, the units should be
kcal/mol-A^2-dalton 

-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
               Quantum Theory Project and Department of Chemistry

University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian_at_qtp.ufl.edu
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