Hello-
I am running some dynamics on a crystal structure using generalized Born to
approximate solvent, but would like to include a few explicit crystallographic
water molecules that are somewhat buried and appear to be interacting with the
protein in interesting ways. I was wondering if AMBER GB is calibrated for
this type of hybrid continuum/explicit water calculations? Any advice?
Thanks for any response!
Kristina
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Kristina E. Furse
Department of Chemistry
Center for Structural Biology
Vanderbilt University
email: kfurse_at_structbio.vanderbilt.edu
Received on Sat Jul 20 2002 - 17:30:43 PDT
