On Thu, May 05, 2016, conor parks wrote:
>
> Can someone answer how to evaluate the dihedral energies of an angle that
> has multiple parameters from the gaff.txt file? I am implementing this in a
> group MD code, and want to make sure the procedure is right. I am currently
> assuming I just evaluate the dihedral energy for each parameter set, and
> sum over the multiple parameter sets.
Correct...dac
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Received on Thu May 05 2016 - 18:00:03 PDT
