Subject: MOLECULAR MECH QUESTIONS

From: "E. Lewars" <[email-masked]>
Date: Wed, 17 Dec 1997 18:51:25 -0500 (EST)

1997  Dec 17

Hello,

Molecular mechanics (MM) gives strain energies.  Questions:

Are these statements correct ? :

(1)  Strain energy differences are enthalpy differences (deltaH).
     (If true, then deltaH under what conditions--zero K?  room temp? I suppose
     it depends on the parameterization  of the force field: k_stretch etc
      might have been for, say, 0 K...?)

(2)   MM programs that calculate frequencies can in principle calculate
      entropies and thus free energies.
------------
       Thanks
           E. Lewars
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