On Sat, Apr 22, 2017, Guqin Shi wrote:
>
> I am still struggling in the relationship between MM/PBSA energies and NMA
> energies...
In *practice*, the NMA energies are ignored: only the entropies are used.
Whether this is the best procedure or not is an open question as far as I
know. I don't recall seeing studies that explore making use of the
vibrational energies in this context; (I might have missed something.)
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Apr 22 2017 - 06:00:03 PDT
