[AMBER] ff03 force field

From: <tsurma.umich.edu>
Date: Tue, 28 Jun 2011 14:07:19 -0400


I read in Amber10 manual that "charges that are not centered on atoms,
but are off-center (as for lone-pairs or "extra points") can be included in
the force field."

I was wondering if you could give me an idea of how to add two extra points
around the C atom in CN- ion. In polarizable force fields it adds

"Epol = −2Σμi ·Eio"

where the dipole moment is induced dipole moment.
I was trying to add a similar term with a 'permanent' dipole moment around
C atom in a simulation of CN- in H2O.

Thank You
Surma Talapatra
Graduate Student
Geva Group
University of Michigan

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Received on Tue Jun 28 2011 - 11:30:03 PDT
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