You need to define your own residue if you want your system to contain
some small molecule. Check out the Amber tutorials B4 and A1 for starters
on how to do this.
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Tue Feb 07 2012 - 01:30:02 PST
