[gmx-users] Iron in OPLS

Prasad Gajula prasad.gajula at uni-osnabrueck.de
Tue May 24 20:08:40 CEST 2005

Dear Gromacs Users,

I want to use OPLS force field for my system which has diiron. The two
irons form ligand bonds with ASP,GLU and HIS residues. I could not find
any parameters in OPLS  for Iron which has ligand bonds.
Can anyone suggest me how can I proceed..Can I use the parameters which are
defined for HEME in ffG43a1 forcefield???

Thank you very much!
Best regards

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