Project ID: plumID:25.003
Name: Surrogate Model CV
Archive: https://github.com/sompriya/Surrogate_CV/archive/main.zip (browse)
Category: methods
Keywords: Metadynamics, OPES, Machine Learning, Collective Variable, Protein Folding
PLUMED version: 2.10
Contributor: Sompriya Chatterjee
Submitted on: 24 Jan 2025
Last revised: 16 Jul 2025
Publication: S. Chatterjee, D. Ray, Acceleration with Interpretability: A Surrogate Model-Based Collective Variable for Enhanced Sampling. Journal of Chemical Theory and Computation. 21, 1561–1571 (2025)
PLUMED input files
| File | Compatible with |
|---|---|
| Alanine_dipeptide/OPES/plumed_all.dat |   |
| …lanine_dipeptide/OPES_Flooding/plumed_kinetics.dat | |
| Chignolin/OPES/plumed.dat | |
| Chignolin/OPES_Flooding/plumed_kinetics.dat | |
Last tested: 25 Jul 2025, 11:32:55
Project description and instructions
We used GROMACS 2024.3 with PLUMED 2.10 for performing all simulations.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 24 Jan 2025: original submission
[v2] 16 Jul 2025: updated reference
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