[gmx-users] iron sulphur cluster

francesco oteri francesco.oteri at gmail.com
Thu Oct 6 14:45:11 CEST 2011

The author of such work  published partial charges, but nothing about other
The force-fields used are gromos43A1 and CHARMM22. The GROMACS standard
distribution contains nothing about iron sulphur cluster.

Thank you

2011/10/6 Mark Abraham <Mark.Abraham at anu.edu.au>

> 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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Cordiali saluti, Dr.Oteri Francesco
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