359 |
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|
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Group-based cutoffs neglect the surroundings beyond $R_\textrm{c}$, |
361 |
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and to incorporate their effect, a method like Reaction Field ({\sc |
362 |
< |
rf}) can be used. The orignal theory for {\sc rf} was originally |
362 |
> |
rf}) can be used. The original theory for {\sc rf} was originally |
363 |
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developed by Onsager,\cite{Onsager36} and it was applied in |
364 |
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simulations for the study of water by Barker and Watts.\cite{Barker73} |
365 |
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In application, it is simply an extension of the group-based cutoff |
366 |
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method where the net dipole within the cutoff sphere polarizes an |
367 |
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external dielectric, which reacts back on the central dipole. The |
368 |
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same switching function considerations for group-based cutoffs need to |
369 |
< |
made for {\sc rf}, with the additional prespecification of a |
369 |
> |
made for {\sc rf}, with the additional pre-specification of a |
370 |
|
dielectric constant. |
371 |
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|
372 |
|
\section{Methods} |