On Sun, Oct 4, 2015 at 12:30 PM, Conor Parks <coparks2012.gmail.com> wrote:
> Thank you for your response. I understand that for the pure water case. I
> am trying to simulate glycine in water however. If I use OPLS or AMBER, as
> has been done frequently on the literature, my glycine water mixing rules
> are different. This solute solvent interaction is my source of confusion.
> Sorry I wasn't more clear.
>
OPLS and Amber are different force fields, so there's no reason to expect
that they will treat solvent <-> solute interactions the same way. The
only thing defined by the water model is the water-water interactions, and
those are the same for both combining rules.
The only practical implication of the different combining rules here is
that there are *no* choices of sigma/epsilon parameters in Amber that can
possibly match OPLS. But that is not, in and of itself, a problem.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sun Oct 04 2015 - 11:00:03 PDT
