[gmx-users] parameter for iron(HEME) and S-Cys

[Mark Abraham]

Zhanglin Ni wrote:
> Dear all,
> The pdb2gmx can find the special bonds such as the coordinate covalent 
> bond between CYS-S and Iron of  HEME, but the library for example 
> ffG53a6bon.itp doesnot contains the parameters for bond angle such as 
> S-Fe-NR(heme), bond  or dihedral torsional angles. Any suggestion to get 
> the parameters or provide me the parameters in case you have done so. I 
> tried to get those from literatures, but couldnot get detailed info. Thanks

People have been doing heme simulations for a while, so you should find 
out what forcefields they were using and how they did it.

Bear in mind the advice here 
http://wiki.gromacs.org/index.php/Exotic_Species

Mark