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

PLUMED input files

File Compatible with
ala2/plumed.dat tested on v2.8 tested on master
ala4/plumed.dat tested on v2.8 tested on master
dw/plumed.dat tested on v2.8 tested on master

Last tested: 19 Nov 2022, 10:48:46

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

Badge
Click on the image below and get the code to add the badge to your website!
plumeDnest:22.041