PLUMED-NEST

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
Publication: D. Ray, V. Rizzi, Enhanced Sampling with Sub-optimal Collective Variables: Reconciling Accuracy and Convergence Speed (2024)

PLUMED input files

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

Last tested: 23 Apr 2025, 10:06:53

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.

Submission history
[v1] 09 Nov 2024: original submission

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