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

sukriti002 sukriti002 at e.ntu.edu.sg
Fri Mar 21 07:58:12 CET 2014


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?


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