| 23 |
|
simulations, in particular our shifted-force ({\sc sf}) modification |
| 24 |
|
of the damped shifted Coulombic summation method developed by Wolf |
| 25 |
|
{\it et al.}\cite{Wolf99} In the work outlined here, we showed {\sc |
| 26 |
< |
sf} to be equivalent to the more prevalent Ewald summation in |
| 26 |
> |
sf} to be nearly equivalent to the more prevalent Ewald summation in |
| 27 |
|
simulations of condensed phases, and since it is pairwise, it scales |
| 28 |
|
as $\mathcal{O}(N)$ and lacks periodicity artifacts introduced through |
| 29 |
|
heavy reliance on the reciprocal-space portion of the Ewald sum. We |
| 58 |
|
|
| 59 |
|
The final chapter deals with a unique polymorph of ice that we |
| 60 |
|
discovered while performing water simulations with the fast simple |
| 61 |
< |
water models discussed in the previous chapter. This form of ice, |
| 61 |
> |
water models discussed in chapter~\ref{chap:water}. This form of ice, |
| 62 |
|
which we called ``imaginary ice'' (Ice-$i$), has a low-density |
| 63 |
|
structure which is different from any known polymorph from either |
| 64 |
|
experiment or other simulations. The free energy analysis performed |
