francesco oteri wrote:
The author of such work published partial charges, but nothing about
other parameters.
In order to carry out any simulation, you need more than charges. If they did
any subsequent validation of the charges, they must have assigned these
parameters. If they calculat
The author of such work published partial charges, but nothing about other
parameters.
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
> On 6/10/2011 11:24 PM, francesco oteri wr
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 b
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.
So i am wondering if any member
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