Hi, all,
We have committed the codes for Thole model, an polarizable
electrostatic model, in sander. Now, the parameter IPOL has three new
options: 2 for exponential Thole model as in AMOEBA, 3 for another
exponential Thole model and 4 for linear Thole model. All the tests have
been run.
Enjoy it!
Jun
===========================================
Jun Wang, Ph.D.
Dept Molecular Biology & Biochemistry
University of California, Irvine, CA 92697
Phone: (949) 824-9562
Email: jwang20.uci.edu
===========================================
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Received on Wed Feb 25 2009 - 01:11:54 PST
