On Fri, Jul 29, 2011, Ignacio J. General wrote:
>
> 1) Does EELEC include the whole Ewald energy of the system, that is
> including 1-2, 1-3 and 1-4 interactions?
No. Amber always ignores 1-2 and 1-3 interactions, and scales 1-4
interacctions.
> 2) Is 1-4EEL the negative of the 1-4 interactions, not including 1-2 and 1-3?
No. The sum of all the electrostatic interactions that Amber considers (see
point 1 above) is 1-4EEL + EELEC.
....dac
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Received on Fri Jul 29 2011 - 08:00:04 PDT
