Project ID: plumID:22.003
Name: Exploration vs Convergence Speed in Adaptive-bias Enhanced Sampling
Archive: https://github.com/invemichele/OPES-explore/archive/main.zip (browse)
Category: methods
Keywords: opes, metadynamics, reweighting, alanine, muller
PLUMED version: 2.8
Contributor: Michele Invernizzi
Submitted on: 26 Jan 2022
Last revised: 28 May 2022
Publication: M. Invernizzi, M. Parrinello, Exploration vs Convergence Speed in Adaptive-Bias Enhanced Sampling. Journal of Chemical Theory and Computation. 18, 3988–3996 (2022)
PLUMED input files
Last tested: 22 Apr 2025, 10:07:50
Project description and instructions
Introducing the exploratory variant of the OPES method, OPES_METAD_EXPLORE. It is tested on model systems and compared with standard OPES and metadynamics. The MD engine used is GROMACS 2019.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 26 Jan 2022: original submission
[v2] 28 May 2022: updated doi
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