[gmx-users] How to add iron parameter?
Dr. Vitaly Chaban
vvchaban at gmail.com
Wed Oct 15 22:11:31 CEST 2014
"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?
> [ atoms]
> FE FE 3.0000 0
> [ bonds]
> [ angles ]
> [ impropers ]
> [ dihedrals ]
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