Project ID: plumID:20.022
Name: A 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: 2.7
Contributor: Michele Invernizzi
Submitted on: 14 Jul 2020
Publication: unpublished

PLUMED input files

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

Last tested: 14 Jul 2020, 09:13:28

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.

Submission history
[v1] 14 Jul 2020: original submission

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plumeDnest:20.022