Dear all,
I am parametrizing a small molecule, generating force field parameters
ex-novo via ab-initio calculations.
I am am therefore deriving the force constant parameters for bonds and
dihedral via frequency calculations with the g09 code.
My question is related to the conversion of the obtained force constant.
As specified, the units for the bond force constant is:
kcal/mol/(A**2)
Could you please clarify, which is the conversion factor that I have to
take into account.
Since g09 provides Hartree, for the conversion in kcal, one should multiply
for 627.509.
But, what does it mean (A**2)???
Could you please clarify this formula?
Thank you very much
Giulia Palermo
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Received on Mon May 19 2014 - 12:30:04 PDT
