Dear Thomas,
You may find these partial charges useful:
.article{johansson2008charge,
title={Charge parameterization of the metal centers in cytochrome c oxidase},
author={Johansson, M.P. and Kaila, V.R.I. and Laakkonen, L.},
journal={Journal of computational chemistry},
volume={29},
number={5},
pages={753--767},
year={2008},
publisher={Wiley Online Library}
}
The heme is not probably the same as in your system, but you may be
able to do some justified modifications.
terveisin, Markus
--
--www=http://www.iki.fi/markus.kaukonen
--Markus.Kaukonen.iki.fi
--office: 1st year student at Helsinki University
--home: Viinirinne 3 F 12, 02630 Espoo, FIN
--tel: h 045-1242068
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Received on Sun Feb 05 2012 - 12:00:03 PST
