Table 1. Molecular Dynamics Simulation Details.
| number
of molecules |
|||
|---|---|---|---|
| concn (M) | solutea | solvent | average box length (Å) |
| 0.1 | 80 | 43986 | 110.0 |
| 0.5 | 400 | 42488 | 110.0 |
| 1.0 | 802 | 40617 | 110.1 |
| 1.5 | 1202 | 38750 | 110.2 |
| 2.0 | 1604 | 36830 | 110.3 |
| 2.5 | 2004 | 35003 | 110.5 |
| 2.8 | 2244 | 33880 | 110.6 |
Composed of an equal number of (S)- and (R)-enantiomers.