Hi,
I believe you can not do that, either a partial charge is present at some
atom and interacts with all other charges in the system, or not. A
possible workaround would be hacking the exclusion list and listing all
water atoms for all the solute atoms and vice versa but this really abuses
the model and might fail in unexpected ways.
What you describe would be a very odd potential energy function, what do
you think such a simulation could show?
Kind Regards,
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Wed Mar 20 2013 - 04:00:04 PDT
