[gmx-users] How to add iron parameter?

[Dr. Vitaly Chaban]

"The easiest way" is to simulate QM/MM around Fe (+howmuch?).



Dr. Vitaly V. Chaban

Виталий Витальевич ЧАБАН


On Wed, Oct 15, 2014 at 7:22 PM, Guangyu Zhu <gzhu at hwi.buffalo.edu> wrote:
> 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
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