<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div>it must be some example of mapping lipids on the website: cgmartini.nl<div><br><div><div>On Aug 30, 2011, at 3:55 AM, Michael Daily wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Hi all,<div><br></div><div>I am trying to reverse-map some martini lipids to united atom. In order to do this, I'd prefer to have an EXACT definition of the aa-to-cg mapping. I cannot find this, only an imprecise graphic, in the MARTINI paper; the martini.itp file doesn't appear to list which heavy atoms are represented by each CG bead either. For example, I'm looking for something like:</div> <div><br></div><div><div>'NC3' : ['C1', 'C2', 'C3', 'N4', 'C5', 'C6'],</div><div> 'PO4' : ['O7', 'P8', 'O9', 'O10', 'O11','C12'],</div> <div> 'GL1' : ['C13', 'O14', 'C15', 'O16'],</div><div> 'GL2' : ['C32', 'O33', 'C34', 'O35'],</div></div><div><br></div><div>etc.</div><div> <br></div><div>For some atoms it's obvious which MARTINI groups they belong in, but others on the borderline are not obvious. For example, does C12 belong in PO4 or GL1?</div><div><br></div><div>Anybody have a master list like this?</div> <div><br></div><div>Thanks,</div><div>Mike<br clear="all"><div><br></div>-- <br><font><font size="2">====================================<br> Michael D. Daily<br> Postdoctoral research associate<br> Pacific Northwest National Lab (PNNL)<br> <a href="tel:509-375-4581" value="+15093754581" target="_blank">509-375-4581</a><br> (formerly Qiang Cui group, University of Wisconsin-Madison)</font></font><br> </div> -- <br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://lists.gromacs.org/mailman/listinfo/gmx-users">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!<br>Please don't post (un)subscribe requests to the list. Use the <br>www interface or send it to gmx-users-request@gromacs.org.<br>Can't post? Read http://www.gromacs.org/Support/Mailing_Lists</blockquote></div><br></div></body></html>