Project ID: plumID:20.022
Name: Unified Approach to Enhanced Sampling
Archive: https://github.com/invemichele/OPESexpanded/archive/master.zip (browse)
Category: methods
Keywords: OPES, expanded ensembles, importance sampling
PLUMED version: 2.8
Contributor: Michele Invernizzi
Submitted on: 14 Jul 2020
Last revised: 17 Nov 2020
Publication: M. Invernizzi, P. M. Piaggi, M. Parrinello, Unified Approach to Enhanced Sampling, Physical Review X 10 (2020)

PLUMED input files

File Compatible with
alanine/plumed.dat tested on v2.8 tested on master
chignolin/plumed.dat tested on v2.8 tested on master
model/plumed.dat tested on v2.8 tested on master
sodium/plumed.dat tested on v2.8 tested on master
water/plumed.dat tested on v2.8 tested on master with LOAD

Last tested: 30 Nov 2021, 15:37:25

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. More information on the method can be found here.

Submission history
[v1] 14 Jul 2020: original submission
[v2] 17 Nov 2020: moved to v2.8 and added doi

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plumeDnest:20.022