Transition Path Sampling on Alanine Dipeptide
-15.95Min EnergyDoob's Lagrangian
Evaluation Results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| Doob's LagrangianCoordinate System=Internal, States=exact, Number of Mixtures=52024.10 | -15.95 | — | — | — | — | — | |
| Doob's LagrangianCoordinate System=Internal, States=exact, Number of Mixtures=22024.10 | -15.54 | — | — | — | — | — | |
| Doob's LagrangianCoordinate System=Internal, States=exact, Number of Mixtures=12024.10 | -14.67 | — | — | — | — | — | |
| MCMCPath Length Type=variable length, States=relaxed2024.10 | 26.97 | — | — | — | — | — | |
| MCMCPath Length Type=variable length, States=CV2024.10 | 52.37 | — | — | — | — | — | |
| MCMC*Path Length Type=fixed length, States=CV, Number of Samples=1002024.10 | 60.52 | — | — | — | — | — | |
| Doob's LagrangianCoordinate System=Cartesian, States=exact, Number of Mixtures=52024.10 | 247.96 | — | — | — | — | — | |
| Doob's LagrangianCoordinate System=Cartesian, States=exact, Number of Mixtures=22024.10 | 513.72 | — | — | — | — | — | |
| Doob's LagrangianCoordinate System=Cartesian, States=exact, Number of Mixtures=12024.10 | 726.18 | — | — | — | — | — | |
| Lower BoundCalculation=min_gamma max_s U(gamma_s)2025.05 | — | — | 36.42 | — | — | — | |
| PIPS2025.08 | — | — | — | 0.66 | 43.75 | 28.17 | |
| SMD2025.08 | — | — | — | 0.56 | 54.69 | 78.4 | |
| TPS-DPS2025.08 | — | — | — | 0.47 | 39.58 | 46.34 | |
| TR-LV2025.08 | — | — | — | 0.29 | 61.25 | 49.11 | |
| UMDTemperature=3600K2025.08 | — | — | — | 1.19 | 6.25 | 812.47 |