[gmx-users] Question

Mark Abraham mark.abraham at anu.edu.au
Mon Jan 28 09:23:40 CET 2008

> 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


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