[gmx-users] topology file for pyrophosphate group??

[Shang-Te Danny Hsu]

Dear listers,

Has anyone been working with phospholipid or other molecules containing 
pyrophosphate group?

       O   O
       |   |
  -C-O-P-O-P-O-C-
       "   "
       O   O

I submitted the coordinates and the text-format to PRODRG server, and 
the outcomes were the same: only one phosphate group was correctly set 
to a net charge -1, and the other one has no partial charge at all. I've 
been looking around the existing topology files, but no such kind of 
functional groups.....

Maybe somebody and provide a solution?

cheers,
Danny
-- 
Shang-Te Danny HSU
Department of NMR Spectroscopy
Bijvoet Center for Biomolecular Research
Utrecht University
Padualaan 8, 3584 CH Utrecht, the Netherlands
phone: +31-30-2539931 | fax: +31-30-2537623
e-mail: hsu at nmr.chem.uu.nl