PLUMED-NEST

Project ID: plumID:25.008
Name: Deep TICA CV from Nonequilibrium Metadynamics using Koopman Reweighting
Archive: https://github.com/dhimanray/Nonequilibrium_DeepTICA/archive/main.zip (browse)
Category: methods
Keywords: metadynamics, OPES, Machine Learning CV, PyTorch, Koopman Reweighting
PLUMED version: 2.10
Contributor: Dhiman Ray
Submitted on: 18 Mar 2025
Last revised: 16 Jul 2025
Publication: J. Hanni, D. Ray, Data efficient learning of molecular slow modes from nonequilibrium metadynamics. The Journal of Chemical Physics. 162 (2025)

PLUMED input files

File	Compatible with
ala2/opes/plumed.dat
ala2/training/metad_for_training/plumed.dat
chignolin/opes/plumed.dat
chignolin/training/metad_for_training/plumed.dat
…aining/metad_for_training/plumed_ca_descriptor.dat
mueller/opes/plumed.dat
mueller/opes/plumed_no_metad_bias.dat
mueller/training/metad_for_training/plumed.dat

Last tested: 25 Jul 2025, 11:32:32

Project description and instructions
All simulations were performed using the PLUMED-PyTorch interface patched with GROMACS 2024.3.

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

Submission history
[v1] 18 Mar 2025: original submission
[v2] 16 Jul 2025: updated reference

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