On 6/10/2011 11:24 PM, francesco oteri wrote:
Dear gromacs users,
I've to simulate a protein with an 4Fe-4S and a 3Fe-4S iron sulphur
cluster.
Lot of approaches are present in literature. There are a lot of
papaers suggesting partial charges
but very few suggestions regarding bonded and not bonded parameters.
All such work should describe a source for such parameters, if they are
not in the standard force field.
So i am wondering if any member of this mailing list can send me a
link, a file or something advice can be useful to
obtain the topology of a protein with the iron sulphur clusters.
It is worth noting that I am not interested in electronic properties
so also advice using restraint are ok for me.
The authors of such work would be a good place to ask.
Mark
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