Torsional Boltzmann density sampling on GEOM-DRUGS 3-7 rotatable bonds (test)
11.42ESS (1000 K)Torsional BG
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| Torsional BGSteps=202022.06 | 11.42 | 6.42 | 4.68 | |
| Torsional BGSteps=52022.06 | 7.28 | 3.6 | 3.04 | |
| AISSteps=1002022.06 | 6.72 | 3.12 | 2.06 | |
| AISSteps=202022.06 | 3.12 | 1.76 | 1.3 | |
| AISSteps=52022.06 | 2.2 | 1.36 | 1.18 | |
| Uniform2022.06 | 1.71 | 1.21 | 1.02 |