Hi,
> I want to create a polymer structure like polyhydroxyalkanoates
> (PHAs, having around 1000 atoms) in xleap. but I dont know what
> charges I should assign with atoms?
I guess you have a repetitive UNIT in your polymer. Why don't you get the RESP
charges for this unit instead of for all your polymer and create your own OFF
library ?
I think you can apply the startegy followed by Cieplak et al. for peptide and
nucleic acid topology database to your polymer.
See
http://amber.ch.ic.ac.uk/archive/200405/0194.html
Best regards, Francois
F.-Y. Dupradeau
--
The Scripps Research Institute, San Diego, CA
Faculte de Pharmacie, UPJV, Amiens, France
--
http://www.u-picardie.fr/labo/lbpd/fyd.htm
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Received on Thu Jun 03 2004 - 21:53:00 PDT
