| 359 |
|
|
| 360 |
|
Group-based cutoffs neglect the surroundings beyond $R_\textrm{c}$, |
| 361 |
|
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 |
|
developed by Onsager,\cite{Onsager36} and it was applied in |
| 364 |
|
simulations for the study of water by Barker and Watts.\cite{Barker73} |
| 365 |
|
In application, it is simply an extension of the group-based cutoff |
| 366 |
|
method where the net dipole within the cutoff sphere polarizes an |
| 367 |
|
external dielectric, which reacts back on the central dipole. The |
| 368 |
|
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 |
|
|
| 372 |
|
\section{Methods} |
