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" <[EMAIL PROTECTED]> 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. _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
