Re: CMM method

From: David A. Case <>
Date: Wed 13 Nov 2002 16:42:26 -0800

On Wed, Nov 13, 2002, Ioana Cozmuta wrote:
> I just wanted to know if there is an implementation of the Cell Multipole
> Method in amber.


> If not, what should be the best option to use to
> calculate the electrostatic component of the energy when not using
> periodic boundary conditions

"best" has different definitions. If you are interested in good energetics,
then the only real option may be to use a very large value (essentially
infinite) for the cutoff.

...good luck...dac

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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Received on Wed Nov 13 2002 - 16:42:26 PST
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