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>