Table 1.
Operational Comparison of the Mean Forces and Swarms-of-Trajectories String Methodsa
mean forces | swarms of trajectories | |
---|---|---|
0 | build initial path | build initial path |
1 | restrained sampling to estimate mean forces | short restrained sampling to prepare swarms |
2 | run swarms | |
3 | evolve collective variables with estimate of mean forces | evolve collective variables with estimate of drift |
4 | reparametrization | reparametrization |
Steps 1 to 4 are performed at each image and iterated until convergence.