On Thu, Feb 15, 2024, Jones de Andrade via AMBER wrote:
>
>So, how was the original X-CA-CA-X dihedral torsion force constant
>parametrized for ff94/96? Does anybody has any idea?
This value was mainly based on normal mode calculations (I believe -- I was
not part of the ff94/96 force field project.) Torsion force constants were
adjusted to match infrared frequencies for out-of-plane vibrations.
...hope this helps...dac
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Received on Fri Feb 16 2024 - 11:00:02 PST
