[gmx-users] opls parameters for heme

[Nathan C. Rockwell]

I certainly don't, but there are a couple of publications that
parametrize
heme for  amber. You might want to see if those can be moved over (or if
you
can use the amber ports to gromacs) before digging in.

references:
J. Comput. Chem. 25:1613 (DFT on reduced and oxidized for cytochrome c)
J. Comput. Chem. 26:818 (claims to be specific for P450; lower-level
calculations on a model system)

hope that saves at least some of the work,
nr


On 6/5/06 2:39 AM, "Ran Friedman" <ran at hemi.tau.ac.il> wrote:

> Dear GMX users,
> 
> Just wanted to check, before going through the dirty job - does
anybody
> have the opls parameters for heme? I didn't find these in the
contributions.
> 
> Thanks a lot,
> Ran.