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OPES Expanded Target

Unified Approach to Enhanced Sampling - Phys. Rev. X 10, 041034 (2020)

See also OPES_EXPANDED in the PLUMED manual

This repository contains all the input files and scripts needed to reproduce the results of the paper, and all the data used to produce the figures. The full trajectories are available in the Materials Cloud Archive

The software used is PLUMED v2.8, GROMACS 2018.4, and LAMMPS (7 Aug 2019)

Tutorial

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