[gmx-users] How to add iron parameter?

Guangyu Zhu gzhu at hwi.buffalo.edu
Wed Oct 15 19:26:05 CEST 2014

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?


 [ atoms]

   FE  FE    3.0000    0

 [ bonds]

 [ angles ]

 [ impropers ]

 [ dihedrals ]


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