[gmx-users] Iron in OPLS
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
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
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users