[gmx-users] opls parameters for heme

[Valentin Gogonea]

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
http://bioinfo.tau.ac.il/~ran
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
------------------------------------------------------

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