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

File Compatible with
ala2/explore/plumed.dat tested on v2.8 tested on master
ala2/opes/plumed.dat tested on v2.8 tested on master
ala4/combined_multiT-psi/plumed.dat tested on v2.8 tested on master
ala4/explore/plumed.dat tested on v2.8 tested on master
ala4/metad/plumed.dat tested on v2.8 tested on master
ala4/opes/plumed.dat tested on v2.8 tested on master
ala4/pbmetad/plumed.dat tested on v2.8 tested on master
mueller/explore/plumed.dat tested on v2.8 tested on master
mueller/metad/plumed.dat tested on v2.8 tested on master
mueller/opes/plumed.dat tested on v2.8 tested on master

Last tested: 22 Jun 2022, 17:16:27

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.

Submission history
[v1] 26 Jan 2022: original submission
[v2] 28 May 2022: updated doi

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