The author of such work published partial charges, but nothing about other parameters. <br>
The force-fields used are gromos43A1 and CHARMM22. The GROMACS standard
distribution contains nothing about iron sulphur cluster.<br>
<br>
Thank you<br><br><br><div class="gmail_quote">2011/10/6 Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="im">On 6/10/2011 11:24 PM, francesco oteri wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear gromacs users,<br>
<br>
I've to simulate a protein with an 4Fe-4S and a 3Fe-4S iron sulphur cluster.<br>
Lot of approaches are present in literature. There are a lot of papaers suggesting partial charges<br>
but very few suggestions regarding bonded and not bonded parameters.<br>
</blockquote>
<br></div>
All such work should describe a source for such parameters, if they are not in the standard force field.<div class="im"><br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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<br>
obtain the topology of a protein with the iron sulphur clusters.<br>
It is worth noting that I am not interested in electronic properties so also advice using restraint are ok for me.<br>
</blockquote>
<br></div>
The authors of such work would be a good place to ask.<br></blockquote><div></div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Mark<br><font color="#888888">
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</font></blockquote></div><br><br clear="all"><br>-- <br>Cordiali saluti, Dr.Oteri Francesco<br>