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

Zhanglin Ni zlni at u.washington.edu
Sat May 23 08:53:25 CEST 2009

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

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