Project ID: plumID:19.068
Name: Rethinking Metadynamics
Archive: https://github.com/invemichele/opes/archive/master.zip (browse)
Category: methods
Keywords: metadynamics, opes, convergence
PLUMED version: 2.6
Contributor: Michele Invernizzi
Submitted on: 18 Sep 2019
Last revised: 24 Mar 2020
Publication: M. Invernizzi, M. Parrinello, Rethinking Metadynamics: From Bias Potentials to Probability Distributions, The Journal of Physical Chemistry Letters 11, 2731–2736 (2020)
PLUMED input files
| File | Compatible with |
|---|---|
| ala2/plumed-metad.dat |   |
| ala2/plumed-opes.dat |  |
| ala4/plumed-metad.dat | |
| ala4/plumed-opes.dat | |
| model/metad-model/plumed.dat | |
| model/opes-model/plumed.dat | |
| model/static-model/plumed.dat | |
Last tested: 06 Jul 2020, 22:16:21
Project description and instructions
On-the-fly Probability Enhanced Sampling (OPES) is a new method that, building on the long experience with metadynamics, aims at making enhanced sampling more efficient and easier to use. All the input files of the simulations in the paper are provided, together with the code and post-processing python scripts. You can try OPES yourself without recompiling PLUMED, by using the LOAD keyword (see examples).
Submission history
[v1] 18 Sep 2019: original submission
[v2] 24 Mar 2020: added doi and description
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