[gmx-users] iron sulphur cluster

Mark Abraham Mark.Abraham at anu.edu.au
Thu Oct 6 14:27:27 CEST 2011

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.


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