[gmx-users] OPLS parameters for O2

[David van der Spoel]

Den 2019-05-10 kl. 00:42, skrev Shadi Fuladi:
> Hi,
> 
> I'm trying to test molecular oxygen diffusion in electrolytes using OPLS
> force field. Is there any O2 parameters tested with OPLS AA forcefield?
> 
> Thanks,
> SF
> 
There is a model described here

Hub, J. S.; de Groot, B. L. Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 
1198−1203.

that we have tested in the paper below and it has has quite accurate 
solubility in water. See
Michiel van Lun, Jochen S. Hub, David van der Spoel and Inger Andersson: 
CO2 and O2 Distribution in Rubisco Suggests the Small Subunit Functions 
as a CO2 Reservoir J. Amer. Chem. Soc. 136 pp. 3165-3171 (2014)

Cheers,
-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se