Re: [AMBER] ff03 force field

From: <>
Date: Thu, 30 Jun 2011 12:27:04 -0400

Hi Dac,

Thank you for your reply. I have thought of trying to extend the code to
add the extra points in CN-. I guess I will need a little guideline from
you regarding the codes.

Is it possible to add the extra point stuff in ff03 forcefield? Or, I have
to use the polarizable force fields only.

Surma Talapatra
Graduate Student
Geva Group
University of Michigan

On Tue, 28 Jun 2011 16:24:48 -0400, "David A. Case"
<> wrote:
> On Tue, Jun 28, 2011, 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:
> ....dac
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