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.
No.
> 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: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Wed Nov 13 2002 - 16:42:26 PST
