Unified Approach to Enhanced Sampling

The sampling problem lies at the heart of atomistic simulations and over the years many different enhanced sampling methods have been suggested toward its solution. These methods are often grouped into two broad families. On the one hand, are methods such as umbrella sampling and metadynamics that b...

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Autores principales:	Michele Invernizzi, Pablo M. Piaggi, Michele Parrinello
Formato:	article
Lenguaje:	EN
Publicado:	American Physical Society 2020
Materias:	Physics QC1-999
Acceso en línea:	https://doaj.org/article/c29c92ba135d4a0cbed1abdbc4aae693
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spelling	oai:doaj.org-article:c29c92ba135d4a0cbed1abdbc4aae6932021-12-02T12:19:12ZUnified Approach to Enhanced Sampling10.1103/PhysRevX.10.0410342160-3308https://doaj.org/article/c29c92ba135d4a0cbed1abdbc4aae6932020-11-01T00:00:00Zhttp://doi.org/10.1103/PhysRevX.10.041034http://doi.org/10.1103/PhysRevX.10.041034https://doaj.org/toc/2160-3308The sampling problem lies at the heart of atomistic simulations and over the years many different enhanced sampling methods have been suggested toward its solution. These methods are often grouped into two broad families. On the one hand, are methods such as umbrella sampling and metadynamics that build a bias potential based on few order parameters or collective variables. On the other hand, are tempering methods such as replica exchange that combine different thermodynamic ensembles in one single expanded ensemble. We instead adopt a unifying perspective, focusing on the target probability distribution sampled by the different methods. This allows us to introduce a new class of collective-variables-based bias potentials that can be used to sample any of the expanded ensembles normally sampled via replica exchange. We also provide a practical implementation by properly adapting the iterative scheme of the recently developed on-the-fly probability enhanced sampling method [M. Invernizzi and M. Parrinello, J. Phys. Chem. Lett. 11, 2731 (2020)JPCLCD1948-718510.1021/acs.jpclett.0c00497], which was originally introduced for metadynamicslike sampling. The resulting method is very general and can be used to achieve different types of enhanced sampling. It is also reliable and simple to use, since it presents only few and robust external parameters and has a straightforward reweighting scheme. Furthermore, it can be used with any number of parallel replicas. We show the versatility of our approach with applications to multicanonical and multithermal-multibaric simulations, thermodynamic integration, umbrella sampling, and combinations thereof.Michele InvernizziPablo M. PiaggiMichele ParrinelloAmerican Physical SocietyarticlePhysicsQC1-999ENPhysical Review X, Vol 10, Iss 4, p 041034 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999
spellingShingle	Physics QC1-999 Michele Invernizzi Pablo M. Piaggi Michele Parrinello Unified Approach to Enhanced Sampling
description	The sampling problem lies at the heart of atomistic simulations and over the years many different enhanced sampling methods have been suggested toward its solution. These methods are often grouped into two broad families. On the one hand, are methods such as umbrella sampling and metadynamics that build a bias potential based on few order parameters or collective variables. On the other hand, are tempering methods such as replica exchange that combine different thermodynamic ensembles in one single expanded ensemble. We instead adopt a unifying perspective, focusing on the target probability distribution sampled by the different methods. This allows us to introduce a new class of collective-variables-based bias potentials that can be used to sample any of the expanded ensembles normally sampled via replica exchange. We also provide a practical implementation by properly adapting the iterative scheme of the recently developed on-the-fly probability enhanced sampling method [M. Invernizzi and M. Parrinello, J. Phys. Chem. Lett. 11, 2731 (2020)JPCLCD1948-718510.1021/acs.jpclett.0c00497], which was originally introduced for metadynamicslike sampling. The resulting method is very general and can be used to achieve different types of enhanced sampling. It is also reliable and simple to use, since it presents only few and robust external parameters and has a straightforward reweighting scheme. Furthermore, it can be used with any number of parallel replicas. We show the versatility of our approach with applications to multicanonical and multithermal-multibaric simulations, thermodynamic integration, umbrella sampling, and combinations thereof.
format	article
author	Michele Invernizzi Pablo M. Piaggi Michele Parrinello
author_facet	Michele Invernizzi Pablo M. Piaggi Michele Parrinello
author_sort	Michele Invernizzi
title	Unified Approach to Enhanced Sampling
title_short	Unified Approach to Enhanced Sampling
title_full	Unified Approach to Enhanced Sampling
title_fullStr	Unified Approach to Enhanced Sampling
title_full_unstemmed	Unified Approach to Enhanced Sampling
title_sort	unified approach to enhanced sampling
publisher	American Physical Society
publishDate	2020
url	https://doaj.org/article/c29c92ba135d4a0cbed1abdbc4aae693
work_keys_str_mv	AT micheleinvernizzi unifiedapproachtoenhancedsampling AT pablompiaggi unifiedapproachtoenhancedsampling AT micheleparrinello unifiedapproachtoenhancedsampling
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Unified Approach to Enhanced Sampling

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