Project ID: plumID:22.041
Name: Skipping the Replica Exchange Ladder with Normalizing Flows
Archive: https://github.com/invemichele/learned-replica-exchange/archive/main.zip (browse)
Category: methods
Keywords: OPES, alanine, normalizing flows, replica exchange
PLUMED version: 2.8
Contributor: Michele Invernizzi
Submitted on: 14 Nov 2022
Publication: M. Invernizzi, A. Krämer, C. Clementi, F. Noé, Skipping the Replica Exchange Ladder with Normalizing Flows. The Journal of Physical Chemistry Letters. 13, 11643–11649 (2022)
PLUMED input files
| File | Compatible with |
|---|---|
| ala2/plumed.dat |   |
| ala4/plumed.dat | |
| dw/plumed.dat | |
Last tested: 12 Apr 2024, 11:28:26
Project description and instructions
PLUMED was used to obtain reference free energies with the OPES method. The main method described in the paper is not implemented in PLUMED. The Jupyter notebook contains an implementation in OpenMM of OPES for multithermal simulations (currently not supported by the openmm-plumed plugin).
Submission history
[v1] 14 Nov 2022: original submission
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