On Tue, Jun 28, 2011, tsurma.umich.edu wrote:
>
> 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.
The extra point code is specialized to particular cases that arise in proteins
and nucleic acids and water models. To make it a lot more general would
require grokking the existing program and extending it. See:
http://archive.ambermd.org/201104/0706.html
....dac
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Received on Tue Jun 28 2011 - 13:30:03 PDT
