[gmx-users] Ion parameters in OPLS AA force field

[Dommert Florian]

On Tue, 2012-03-20 at 14:08 +0000, Thomas Piggot wrote: 
> Hi Florian,
> 
> I believe the ion parameters are the Aaqvist parameters:
> 
> http://pubs.acs.org/doi/abs/10.1021/j100384a009
> 
> Cheers
> 
> Tom

Thank you very much for this first important hint. Unfortunately, there
parameters of for example La3+, given in GROMACS, are not provided
unfortunately. 

/Flo

> 
> 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.

-- 
Florian Dommert
Dipl. - Phys.

Institute for Computational Physics
University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

EMail: dommert at icp.uni-stuttgart.de
Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

Tel.: +49 - (0)711 - 68563613
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