Dear Amber users,
I am doing ff parameterization for a molecule (a amino acid mimic), where
QM optimized energies of a dihedral scan vary depending on torsions of
another dihedral, which facilitates intramolecular hbond.
I assume that in ff parameteriztion each dihedral is considered independent
of others while deriving the torsional term. I would like to know any
caution/suggestion from field experts how correlated dihedrals can/should
be treated to obtain the torsional terms.
I apologize if this query is more general and not specifically about any
Amber code.
Thanks,
Bala
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Received on Thu Jun 22 2017 - 02:00:02 PDT
