We have developed an accurate OPLS force field for P450 heme that includes O2 and thiolate ligands. The total charge is distributed among heme and ligands so this is not a force field for a standalone heme group. We did not deposit yet in contributions this force field but we can send you the force field if you want. Valentin Valentin Gogonea Assistant Professor of Chemistry Department of Chemistry Cleveland State University Tel: 216-875-9717 Fax: 216-687-9298 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. -- ------------------------------------------------------ Ran Friedman Laser Laboratory for Fast Reactions in Biology Department of Biochemistry Faculty of Life Sciences Tel-Aviv University Tel. +972-3-6409824 Fax. +972-3-6409875 ------------------------------------------------------ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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 |
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