[gmx-users] Iron in OPLS

Maik Goette mgoette at mpi-bpc.mpg.de
Wed May 25 12:21:11 CEST 2005


I know, this is not much help, but iron is a very common ion...so there 
should be something in the literature...especially look for the bonded 
model in that case.
The other option is to calculate QM, I think...


Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
37077 Goettingen
Tel.  : ++49 551 201 2310
Fax   : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
WWW   : http://www.mpibpc.gwdg.de/groups/grubmueller/

Prasad Gajula wrote:
> 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
> prasad
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