OPES: On-the-fly Probability Enhanced Sampling Method

This repository contains all the input files and data to reproduce the figures of the following paper https://doi.org/10.1393/ncc/i2021-21112-8 (preprint: https://arxiv.org/abs/2101.06991) that was presented at the 2020 National Congress of the Italian Physical Society (SIF).

These are simple examples of different OPES target distributions, using alanine dipeptide in vacuum.

The software used is GROMACS 2018 and PLUMED 2.8 (with OPES module enabled)

@article{Invernizzi2021,
	title = {OPES: On-the-fly Probability Enhanced Sampling Method},
	author = {Invernizzi, Michele},
	journal = {Il Nuovo Cimento C},
	year = {2021},
	volume = {44},
	pages = {112},
	number = {4},
	doi = {10.1393/ncc/i2021-21112-8},
	url = {http://arxiv.org/abs/2101.06991}
}

Tutorial

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