OneOPES Tutorial for Host-Guest Systems with PLUMED

This tutorial explains how to set up and run OneOPES simulations for host-guest systems using PLUMED[1]. OneOPES[2] is a combined enhanced sampling method that exploits replica exchange and can accelerate several collective variables simultaneously.

[1] Martinez, Pedro Febrer, et al. Host-Guest Binding Free Energies à La Carte: An Automated OneOPES Protocol. bioRxiv, 24 Aug. 2024 doi:10.1101/2024.08.23.609378.

[2] Rizzi, V.; Aureli, S.; Ansari, N.; Gervasio, F. L. OneOPES, a Combined Enhanced Sampling Method to Rule Them All. Journal of Chemical Theory and Computation 2023, 19, 5731–5742 doi:10.1021/acs.jctc.3c00254.

flowchart TB;
  A[OneOpes Paper] ==> C[OneOpes plumed tutorial] 
  B[OneOpes à la carte Paper] --> C
  click A "https://doi.org/10.1021/acs.jctc.3c00254" "The paper about the OneOpes method."
  click B "https://doi.org/10.1101/2024.08.23.609378" "The paper automating OneOpes for host-guest systems"
  click C "oneopes_tutorial.html" "A tutorial to setup a host-guest system with OneOpes"

Click here to open manual pages for actions discussed in this tutorial.