On Sun, Oct 4, 2015 at 12:14 AM, conor parks <coparks2012.gmail.com> wrote:
> hello,
>
> I am interested in using either the tip3p or SPC/e water models in a
> glycine simulation I am trying to perform. However, I am slightly confused
> about the mixing rules between atom pairs for the water molecules. Amber
> uses an arithmetic average to generate the epsilon sigma pairs. OPLS, on
> the other hand, uses geometric averages. However, I see people simulating
> using amber with tip3p, and other instances using OPLS with tip3p.What is
> the appropriate mixing rule for these various water models when I am
> simulating the rest of my system using the amber force field?
>
The mixing rules are Lorentz-Berthelot (i.e., geometric mean for epsilon
and
arithmetic mean for sigma). This is the case with all TIPnP and SPCE water
models in Amber (and, I believe, in CHARMM as well).
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sat Oct 03 2015 - 22:30:03 PDT
