[gmx-users] OPLS parameters for O2

Jochen Hub jhub at gwdg.de
Fri May 10 18:15:16 CEST 2019

The O2 model pointed out by David is certainly ok for many applications, 
but Luca Monticelli did some careful work on testig O2 models. That is 
worth taking a look as well.


Am 10.05.19 um 00:42 schrieb 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

Dr. Jochen Hub
Computational Molecular Biophysics Group
Institute for Microbiology and Genetics
Georg-August-University of Göttingen
Justus-von-Liebig-Weg 11, 37077 Göttingen, Germany.
Phone: +49-551-39-14189

More information about the gromacs.org_gmx-users mailing list