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
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Received on Sun Feb 18 2007 - 06:07:22 PST
