3 Adaptive Multilevel Splitting (AMS)
3 Adiabatic-bias Molecular Dynamics (ABMD)
3 Predictive Information Bottleneck
3 Random Acceleration Molecular Dynamics (RAMD)
3 Reweighted autoencoded variational Bayes for enhanced sampling
3 Smoothed or Scaled Molecular Dynamics (Scaled MD)
3 dcTMD with T-boosted Langevin Simulations
4 Bias-exchange Metadynamics (BEMD)
5 2D generalized replica exchange with solute tempering / replica-exchange umbrella sampling
5 Replica-Exchange Molecular Dynamics (REMD)
The computational costs per compound are assigned using the following scheme (note that the actual cost will be problem dependent, and these scores correspond to an typical problem and typical CPU-based hardware):
1 Can be run on a single desktop computer in a few minutes.
2 Can be run on a single desktop computer in several hours.
3 Can be run on a small cluster (up to 200 cores) in two days.
4 Can be run on a small cluster (up to 200 cores) in two weeks.
5 Requires greater computational resources.