Hi everyone,

I am studying a polymer made of rather complex monomers. If I obtain
reasonable structures for the monomers, and then build the polymer up
from them as fragments, is there any computational efficiency? In other
words, reading through the documentation gives me the impression that in
a fragment-based calculation (with fragments bigger than single atoms)
the structure is still specified at the atomic level, therefore I would
expect that a fragment based calculation is no more or less efficient
than an atomic based one, but that the analysis of the results might be
more transparent. Is that correct, or am I missing something?

Thanks,

Joe

Josef W. Zwanziger tel: (902) 494-1960
Professor of Chemistry and fax: (902) 494-1867
  Canada Research Chair in net: jzwanzig_at_dal.ca
  NMR Studies of Materials web: http://jwz.chem.dal.ca
Dept. of Chemistry
Dalhousie University
Halifax, NS
B3H 4J3 CANADA
Received on 2004-04-29 14:09:10