On Wed, 2014-09-17 at 15:00 -0300, George Tzotzos wrote:
> Thank you Jason,
>
> You’re right in your guess. The energies I reported are:
>
> GENERALIZED BORN (inp=1) -22.3955 kcal/mol. (inp=2) -22.7632 kcal/mol (Complex - Receptor - Ligand)
>
> POISSON BOLTZMANN (inp=1) -18.7747 kcal/mol (inp=2) 0.8206 kcal/mol (Complex - Receptor - Ligand)
>
> Are you saying that the Poisson Boltzmann energies should be the same for inp=1 and inp=2?
No, not at all. The GB energies should be the same. Sorry for any
confusion.
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Sep 17 2014 - 12:00:04 PDT
