[gmx-users] MARTINI / all-atom mapping
x.periole at rug.nl
Tue Aug 30 12:06:28 CEST 2011
it must be some example of mapping lipids on the website: cgmartini.nl
On Aug 30, 2011, at 3:55 AM, Michael Daily wrote:
> Hi all,
> 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:
> 'NC3' : ['C1', 'C2', 'C3', 'N4', 'C5', 'C6'],
> 'PO4' : ['O7', 'P8', 'O9', 'O10', 'O11','C12'],
> 'GL1' : ['C13', 'O14', 'C15', 'O16'],
> 'GL2' : ['C32', 'O33', 'C34', 'O35'],
> 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?
> Anybody have a master list like this?
> Michael D. Daily
> Postdoctoral research associate
> Pacific Northwest National Lab (PNNL)
> (formerly Qiang Cui group, University of Wisconsin-Madison)
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search
> before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users