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: 2.7
Contributor: Michele Invernizzi
Submitted on: 18 Sep 2019
Last revised: 09 Oct 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: 19 Nov 2022, 10:56:28
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 results and post-processing python scripts. From v2.7 OPES is included in PLUMED as a contributed module, see here.
Submission history
[v1] 18 Sep 2019: original submission
[v2] 24 Mar 2020: added doi and description
[v3] 09 Oct 2020: using OPES module instead of LOAD
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