[gmx-users] heme and TML

[David van der Spoel]

On Wed, 13 Feb 2002, Patricia Soto wrote:

>1. For the HEME parameters we have in gromacs, which is the oxidation
>state of Fe?
It's not that fancy I'm afraid. Of course you could count the net charge
on the HEME group... That is why ligated residues are just treated as
bonds.

>2. Does anybody have the topology for tri-methylated lysine?
I don't but it is really easy to make! Assuming you will use united atoms
for the CH3 groups, you edit the LYS entry in the rtp file, replace the
HZ1-3 by CH3, and adjusted the charges and the bond length. Charges you
can probably "borrow" from lipid topologies. You also have to update the
corresponding hdb file and copy the entry for LYS to TML, and take away
the entry that generates the hydrogens on the NZ.

Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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