I'm a little confused as to the meaning of the energy term that is produced
by sander
http://www.rosswalker.co.uk/papers/Int_J_Quant_Chem_2009_109_15_3767-3772_Chamber.pdf
For example in this paper in Table 4 the bond energy is expressed as 1.34
kcal/mol, but, for example the dissociation bond energy of a single C-C
bond is 83 kcal/mol. The paper indicates that the values are the difference
between the PSF and COR files. I'm confused as to what that indicates.
I've read through the manual and googled as much as I could, but I would
really appreciate some help.
Thank you
Eugene
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Received on Mon Feb 13 2017 - 23:00:02 PST
