TABLE II.
The mean FPT in ps for tagged particles of various masses predicted by MSMs. The transition matrices for MSM evolution were constructed using a series of trajectories with a 100 ps restart time. τ indicates the lag time chosen for the MSM. Both the true reference FPT and the FPT values based on a 100 ps restart are reported since the latter is the best the MSM is expected to be able to reproduce.
| τ | Mass of tagged particle (g/mol) | |||
|---|---|---|---|---|
| (ps) | 5 | 40 | 320 | 3200 |
| Reference | 1045 ± 8 | 1210 ± 13 | 1478 ± 10 | 2320 ± 14 |
| tr = 100.0 | 1027 ± 10 | 1212 ± 6 | 1478 ± 7 | 2520 ± 12 |
| τ = 5.0 | 1029 | 1210 | 1527 | 2978 |
| τ = 10.0 | 1054 | 1231 | 1513 | 2814 |
| τ = 12.5 | 1063 | 1240 | 1512 | 2730 |
| τ = 25.0 | … | … | … | 2554 |
| τ = 50.0 | … | … | … | 2495 |