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 -- View this message in context: http://gromacs.5086.x6.nabble.com/Parameterisation-of-transition-metal-ions-in-gromacs-tp5015289.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.