AMBER Archive (2007)

Subject: Re: AMBER: units in hessian matrix

From: David A. Case (case_at_scripps.edu)
Date: Thu Feb 15 2007 - 12:07:03 CST

On Thu, Feb 15, 2007, Adrian Roitberg wrote:

> isn't the matrix mass weighted ? if so, the units should be
> kcal/mol-A^2-dalton

OK: the hessian returned by the forces() routine has the units I stated.
It is then passed to the mweight() routine to do the mass-weighting and the
units would change. (Amber uses atomic-mass-units (amu) for masses.) After
this, it should no longer be called a "Hessian", I guess.

....dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu