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

[sukriti002]

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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