CCL: Heme parameters

 Sent to CCL by: "Markus Kaukonen" [markus.kaukonen]=[iki.fi]
 Hei,
 There are old heme parameters for in amber and you can perhaps convert
 to gromacs.
 Unfortunately Amber costs money (I guess the same goes for Charmm).
 The converter may be found in: (but the link did not work for me)
 http://wiki.gromacs.org/index.php/AMBER and they say you
 need Amber.
 You can also check
 Autenrieth et al.   Vol. 25, No. 13   Journal of Computational
 Chemistry (2004) for Charmm and Amber.
 Heme there is the one in cytochrome c.
 This seems to be an issue in gromacs, see
 http://www.gromacs.org/pipermail/gmx-users/2004-September/012334.html
 http://www.gromacs.org/pipermail/gmx-users/2006-June/022092.html
 Terveisin , Markus
 On Fri, Sep 19, 2008 at 6:38 PM, Mahesh Sundararajan
 maheshsrajan-x-gmail.com <owner-chemistry,ccl.net> wrote:
 > Dear CCL members,
 >
 >                             I am unable to find MM heme parameters using
 > OPLS-aa force field. Please note that I am using GROMACS sofware.
 >
 > Can someone help me in this regard.
 >
 > Thanks in advance,
 >
 > Kind Regards,
 > Mahesh S
 >
 > --
 > Dr Mahesh. Sundararajan,
 > Institute of Physical and Theoretical Chemstry,
 > University of Bonn,
 > Bonn - 53115
 > Germany
 >
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