[gmx-users] How to add iron parameter?

[Johnny Lu]

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
oribtals?

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
> this?
>
> [FE]
>
>  [ atoms]
>
>    FE  FE    3.0000    0
>
>  [ bonds]
>
>  [ angles ]
>
>  [ impropers ]
>
>  [ dihedrals ]
>
>
> Thanks!
> Guangyu
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>