Jason said:
"There is one thing you can do: in the prmtop are sections called SOLVENT_POINTERS and ATOMS_PER_MOLECULE. If you reduce NSPM by 1 and combine the unbound complex into a single molecule, iwrap will not image them separately. This would probably be a fairly straightforward addition to your prmtop utility."
That sounds promising. Thanks for the idea. One of the students says she'll try it out!
:-) Lachele
Dr. B. Lachele Foley
Complex Carbohydrate Research Center
The University of Georgia
Athens, GA USA
lfoley.uga.edu
http://glycam.ccrc.uga.edu
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Received on Thu Jan 06 2011 - 11:30:02 PST
