[gmx-users] Small molecule with transition metal (Fe)

[Venoos Amiri Roodan]

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