Re: [gmx-users] iron sulphur cluster

2011-10-06 Thread Justin A. Lemkul
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

Re: [gmx-users] iron sulphur cluster

2011-10-06 Thread francesco oteri
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

Re: [gmx-users] iron sulphur cluster

2011-10-06 Thread Mark Abraham
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

[gmx-users] iron sulphur cluster

2011-10-06 Thread francesco oteri
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