Project ID: plumID:24.029
Name: Combination of OPES and OPES-Explore
Archive: https://github.com/dhimanray/OPES_and_OPES-EXPLORE/archive/main.zip (browse)
Category: methods
Keywords: OPES, OPES-Explore, Metadynamics, Protein Folding, Ligand Binding, Chignolin, Trypsin
PLUMED version: 2.9
Contributor: Dhiman Ray
Submitted on: 09 Nov 2024
Last revised: 16 Jul 2025
Publication: D. Ray, V. Rizzi, Enhanced Sampling with Suboptimal Collective Variables: Reconciling Accuracy and Convergence Speed. Journal of Chemical Theory and Computation. 21, 58–69 (2024)

PLUMED input files

File Compatible with
…nolin/opes_and_opes_explore/plumed-descriptors.dat tested on v2.10 tested on master
…hignolin/opes_and_opes_explore/plumed_deeptica.dat tested on v2.10 tested on master
Chignolin/opes_and_opes_explore/plumed_hlda.dat tested on v2.10 tested on master
…sin_Benzamidine/analysis_scripts/plumed_driver.dat tested on v2.10 tested on master
Trypsin_Benzamidine/explore/plumed.dat tested on v2.10 tested on master
…ypsin_Benzamidine/opes_and_opes_explore/plumed.dat tested on v2.10 tested on master
Wolfe-Quapp/metadynamics/plumed.dat tested on v2.10 tested on master
Wolfe-Quapp/opes/plumed.dat tested on v2.10 tested on master
Wolfe-Quapp/opes+opes_explore/plumed.dat tested on v2.10 tested on master
Wolfe-Quapp/opes_explore/plumed.dat tested on v2.10 tested on master

Last tested: 25 Jul 2025, 11:33:10

Project description and instructions
Enhanced sampling simulations using a combination of OPES and OPES-Explore algorithms are performed and tested using GROMACS v2021.5, v2022.3, and v2024.3.

Click here to open manual pages for actions used in this project.

Submission history
[v1] 09 Nov 2024: original submission
[v2] 16 Jul 2025: updated reference

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plumeDnest:24.029