AMBER Archive (2002)

Subject: Re: CMM method

From: David A. Case (case_at_scripps.edu)
Date: Wed Nov 13 2002 - 18:42:26 CST

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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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