[gmx-users] Ion parameters in OPLS AA force field
dommert at icp.uni-stuttgart.de
Tue Mar 20 15:45:02 CET 2012
On Tue, 2012-03-20 at 14:08 +0000, Thomas Piggot wrote:
> Hi Florian,
> I believe the ion parameters are the Aaqvist parameters:
Thank you very much for this first important hint. Unfortunately, there
parameters of for example La3+, given in GROMACS, are not provided
> Dommert Florian wrote:
> > Hello,
> > there are several ion non-bonded ion parameters provided in the OPLS-AA
> > files of Gromacs, and the reference from an article Jorgensen et al.
> > from 2001. However I was not able to find the corresponding atom types
> > in this article and so far also not in any other article of the OPLS-AA
> > authors. Does anyone have an idea where these parameters come from ?
> > /Flo
> Dr Thomas Piggot
> University of Southampton, UK.
Dipl. - Phys.
Institute for Computational Physics
EMail: dommert at icp.uni-stuttgart.de
Tel.: +49 - (0)711 - 68563613
Fax.: +49 - (0)711 - 68563658
-------------- next part --------------
A non-text attachment was scrubbed...
Size: 198 bytes
Desc: This is a digitally signed message part
More information about the gromacs.org_gmx-users