[gmx-users] Question

[Hassan Shafiey]

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?


Hassan Shafiey