Hi, I am trying to do molecular dynamic analysis for the combination of small molecule with Fe, Heme with Fe and eventually do YbtFe(III). I am having difficulties assigning the right forcefield for the iron atom.
I am wondering if anyone can help with the input file for iron forcefield (e.g. itp file). There are limited literature for this kind of simulation and I would appreciate if you could help me out with this matter. Thanks and regards, Venoos -- 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 [email protected].
