amber-developers: Questions about implementing the Thole model

From: Jun Wang <>
Date: Wed, 14 Nov 2007 10:01:38 -0800 (PST)


I am trying to implement the Thole model in sander. After browsing the
flat chart of sander, I found the five subroutines short_ene_dip,
get_14_dipole, nb_adjust_dipole, get_nonbond_virial, and get_nb_ene should
be modified. I am not sure those are all subroutines should be modified.
May someone give me some advice?

Jun Wang, Ph.D.
Dept Molecular Biology & Biochemistry
University of California, Irvine, CA 92697
Phone: (949) 824-9562
Received on Sun Nov 18 2007 - 06:07:14 PST
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