On Fri, Jul 13, 2012 at 2:34 PM, George Tzotzos <gtzotzos.me.com> wrote:
> Although discussion on this topic has died off, I'd like to make a small
> contribution --- for what it's worth --- after a closer look of my input
> files (see below).
>
> Question. Is it possible that the discrepancy observed is due to the use
> of different solvation models (igb=2 cf. igb=5)?
>
Certainly. They are different solvation models, and you should fully
expect different answers. 2 and 5 are related (i.e. they have the same
functional form, and only the value of 3 fitted parameters are different
between the models). The real question is do you get the same answer if
you use "igb=5" with both sander and NAB (the answer should be yes).
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Jul 13 2012 - 19:30:04 PDT
