[gmx-users] Question

[Mark Abraham]

> Hi dear all
>
> I want to simulate cytochrome c (pdb: 1hrc) using Gromacs simulation
> package; but I encountered some problem when trying to construct topology
> file. In fact, the program does not detect Met80-Fe link. Apparently, I
> must
> adding Met to Special bonds, but , I did not find the potential for S-Fe
> bond in force fields of Gromacs. Here I used
> Gromos 96 force field.
> Could anyone help me for resolving this?

Check out http://wiki.gromacs.org/index.php/Exotic_Species

Mark