README.md

Playing "Mr. Potato Head" with Accelerated Sampling Algorithms:

Alchemical Metadynamics ($\lambda$-MetaD)

Use these links for the final published version and preprint version of the "Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations"

Example from the paper can be found at Alchemical Metadynamics PLUMED nest entry with the GitHub repository of the examples here.

Replica Exchange of Expanded Ensembles (REXEE)

Use these links for the final published version and preprint version of "Replica Exchange of Expanded Ensembles: A Generalized Ensemble Approach with Enhanced Flexibility and Parallelizability".

The GitHub repository of examples is at https://github.com/shirtsgroup/ensemble_md/

Multiple Topology REXEE (MT-REXEE)

Here's the preprint of the MT-REXEE study! The current code can be found at the MT-REXEE itHub Repository.

Context of combining methods in enhanced sampling.

Check out the review linked here for more information on the different elements of enhanced sampling simulations.