On Mon, May 30, 2005, Cenk Andac wrote:
>
> Could someone please refer me to a research article on
> how the nmode module of AMBER8 (with ntrun=1 option)
> computes translational, vibrational and rotational
> entropy (including equations coded in nmode) of a
> solute?
Nmode uses a rigid-rotor, harmonic osciallator (RRHO) approximation. Formulas
for thermodynamic functions can be found in almost any physical chemistry
textbook. I like Ira Levine's "Physical Chemistry", or Don McQuarrie's
"Statisical Mechanics" books, but equivalent presentations are available in
other places as well.
....dac
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Received on Tue May 31 2005 - 16:53:03 PDT
