[gmx-users] Parameterisation of transition metal ions in gromacs

[Mark Abraham]

Please see http://www.gromacs.org/Documentation/How-tos/Parameterization
On Mar 21, 2014 8:04 AM, "sukriti002" <sukriti002 at e.ntu.edu.sg> wrote:

>
> Hi,
>
> I have to do simulations in GROMACS with Vanadium ions (V+3,V+2,VO2+) but
> non bonded parameters for vanadium are not present in gromos forcefield.
> Can
> anyone please let me know how can I find parameters for vanadium or if
> anyone has found these parameters in literature?
>
> Also I tried to find out the parameters by ab initio method by taking 2 V+3
> ions and changing the distance and plotting energy vs distance curve but
> could not get proper LJ curve. Does anyone know what can be the problem in
> this method?
>
> Regards
> Sukriti
>
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