[gmx-users] How to add iron parameter?

[Guangyu Zhu]

Hi, I’m a beginner of gromacs. I want to do simulation for a protein with protein with ferrous or ferric. But there is no iron in force field. What is easiest way to do it? Can I just add a few lines to aminocids.rtp, like this?

[FE]

 [ atoms]

   FE  FE    3.0000    0

 [ bonds]

 [ angles ]

 [ impropers ]

 [ dihedrals ]


Thanks!
Guangyu