[gmx-users] How to add iron parameter?
johnny.lu128 at gmail.com
Wed Oct 15 20:05:11 CEST 2014
Pure md doesn't deal with complex orbitals well, I guess. Hydrogen bonds in
pure md is not directional, as it should be.
can molecular dynamics (md) simulate heavy metals, like iron, which have d
I heard that even calcium is a bit troublesome in md.
On Wed, Oct 15, 2014 at 1:22 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
> [ atoms]
> FE FE 3.0000 0
> [ bonds]
> [ angles ]
> [ impropers ]
> [ dihedrals ]
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