Table 1. Lambda Schedules for FEP Annihilation and Creationa.
annihilation |
creation |
|||
---|---|---|---|---|
window | λinitial | λfinal | λinitial | λfinal |
1 | 0.000 | 0.015 | 1.000 | 0.975 |
2 | 0.015 | 0.030 | 0.975 | 0.925 |
3 | 0.030 | 0.045 | 0.925 | 0.850 |
4 | 0.045 | 0.060 | 0.850 | 0.600 |
5 | 0.060 | 0.075 | 0.600 | 0.450 |
6 | 0.075 | 0.090 | 0.450 | 0.350 |
7 | 0.090 | 0.105 | 0.350 | 0.300 |
8 | 0.105 | 0.120 | 0.300 | 0.275 |
9 | 0.120 | 0.135 | 0.275 | 0.250 |
10 | 0.135 | 0.150 | 0.250 | 0.230 |
11 | 0.150 | 0.170 | 0.230 | 0.210 |
12 | 0.170 | 0.190 | 0.210 | 0.190 |
13 | 0.190 | 0.210 | 0.190 | 0.170 |
14 | 0.210 | 0.230 | 0.170 | 0.150 |
15 | 0.230 | 0.250 | 0.150 | 0.135 |
16 | 0.250 | 0.275 | 0.135 | 0.120 |
17 | 0.275 | 0.300 | 0.120 | 0.105 |
18 | 0.300 | 0.350 | 0.105 | 0.090 |
19 | 0.350 | 0.450 | 0.090 | 0.075 |
20 | 0.450 | 0.600 | 0.075 | 0.060 |
21 | 0.600 | 0.850 | 0.060 | 0.045 |
22 | 0.850 | 0.925 | 0.045 | 0.030 |
23 | 0.925 | 0.975 | 0.030 | 0.015 |
24 | 0.975 | 1.000 | 0.015 | 0.000 |
The 24 FEP windows used in the annihilation and creation simulations of the six solutes. The initial and final values of λ are given for each window.