Exploration vs Convergence Speed in Adaptive-bias Enhanced Sampling

This repository contains all the input files and data related to https://pubs.acs.org/doi/10.1021/acs.jctc.2c00152 (https://arxiv.org/abs/2201.09950)

Software used is PLUMED v2.8 (with OPES module enabled) and GROMACS 2019

*** a Jupyter notebook for recreating the figures is available in each folder ***

[ See also this interesting discussion related to the topic of the paper ]

Tutorial

For a more recent introduction to the OPES method see this PLUMED masterclass (git repo here).