Dear members
I have read one very informative article (J. Comput. Chem. 25: 1157–1174,
2004) about the construction of AMBER force field parameters (GAFF).
Evaluation of bending force constant in this article are based on the
empirical formulas (Eqn(s). 5 & 6 and Tables 3 & 4 ). In a different
context, I am trying to generate the same FF parameters for a molecule
based on ab initio frequency calculation. For bond stretching I have no
problem, and can easily utilize the QM calculated stretching frequencies to
convert them to FF parameters. However, I wonder if there is a way to get
the bending force constant value (kcal/mol/rad2) from the QM calculated
bending frequency values (cm-1). I shall remain oblized for kind
guidelines and will look forward for reply.
Thanks in advance.
Dr. Arup K Pathak
Theoretical Chemistry Section
BARC, Mumbai, India
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Received on Wed Jul 25 2012 - 05:00:09 PDT
