Project ID: plumID:20.022
Name: A Unified Approach to Enhanced Sampling
Archive: https://github.com/invemichele/OPESexpanded/archive/master.zip (browse)
Keywords: OPES, expanded ensembles, importance sampling
PLUMED version: 2.7
Contributor: Michele Invernizzi
Submitted on: 14 Jul 2020
PLUMED input files
Last tested: 18 Oct 2020, 14:52:10
Project description and instructions
Perform replica-exchange-like sampling using a bias-potential method based on collective variables. Using OPES allows for fast convergence and requires extremely few external parameters. Only post-processing required is a simple umbrella-sampling reweighting. The provided code is fully functional, but a more general implementation will be available as a separate PLUMED module, using a slightly different input syntax. More information on the method can be found here.
[v1] 14 Jul 2020: original submission
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