[gmx-users] vanadium non-bonded parameters

[Alexandre Suman de Araujo]

Hi Gonçalo

If you do not find the parameters for vanadium, you could try to develop 
them using experimental physical chemistry properties of the ion and MD 
simulations.
In the following reference you can find a suitable method to develop 
them that worked for me in the development of Pb and Cd ion parameters:

Alexandre S. de Araujo,*,† Milton T. Sonoda,† Oscar E. Piro,‡ and 
Eduardo E. Castellano, "Development of New Cd2+ and Pb2+ Lennard-Jones 
Parameters for Liquid Simulations", J. Phys. Chem. B 2007, 111, 2219-2224

Cheers

**************************************************************
Alexandre Suman de Araujo                                    *
Faculdade de Ciências Farmacêuticas de Ribeirão Preto        *
Universidade de São Paulo                                    *
Dep. de Física e Química                                     *
Grupo de Física Biológica     * e-mail: asaraujo at fcfrp.usp.br*
Av. do Café, s/n°             * e-mail: ale.suman at gmail.com  *
CEP: 14040-903                * Phone: +55 (16) 3602-4172    *
Ribeirão Preto, SP, Brasil    * Phone: +55 (16) 3602-4222    *
**************************************************************


Em 24-09-2010 16:21, Gonçalo C. Justino escreveu:
> Dear gmx'ers,
>
> Does anyone know of any (published or not) non-bonded parameters for
> vanadium species for any of the forcefields implemented in GROMACS ?
>
> If not, my question is: what is the meaning of the null values for
> sigma and epsilon in, e.g., amber03, for Fe:
>
> FE          26      55.00    0.0000  A   0.00000e+00  0.00000e+00
> [from the ffnonbonded.itp file]
>
> Thks for any help,
> Gonçalo
>