---
_id: '9680'
abstract:
- lang: eng
  text: Atomistic modeling of phase transitions, chemical reactions, or other rare
    events that involve overcoming high free energy barriers usually entails prohibitively
    long simulation times. Introducing a bias potential as a function of an appropriately
    chosen set of collective variables can significantly accelerate the exploration
    of phase space, albeit at the price of distorting the distribution of microstates.
    Efficient reweighting to recover the unbiased distribution can be nontrivial when
    employing adaptive sampling techniques such as metadynamics, variationally enhanced
    sampling, or parallel bias metadynamics, in which the system evolves in a quasi-equilibrium
    manner under a time-dependent bias. We introduce an iterative unbiasing scheme
    that makes efficient use of all the trajectory data and that does not require
    the distribution to be evaluated on a grid. The method can thus be used even when
    the bias has a high dimensionality. We benchmark this approach against some of
    the existing schemes on model systems with different complexity and dimensionality.
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: F.
  full_name: Giberti, F.
  last_name: Giberti
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
- first_name: G. A.
  full_name: Tribello, G. A.
  last_name: Tribello
- first_name: M.
  full_name: Ceriotti, M.
  last_name: Ceriotti
citation:
  ama: Giberti F, Cheng B, Tribello GA, Ceriotti M. Iterative unbiasing of quasi-equilibrium
    sampling. <i>Journal of Chemical Theory and Computation</i>. 2019;16(1):100-107.
    doi:<a href="https://doi.org/10.1021/acs.jctc.9b00907">10.1021/acs.jctc.9b00907</a>
  apa: Giberti, F., Cheng, B., Tribello, G. A., &#38; Ceriotti, M. (2019). Iterative
    unbiasing of quasi-equilibrium sampling. <i>Journal of Chemical Theory and Computation</i>.
    American Chemical Society. <a href="https://doi.org/10.1021/acs.jctc.9b00907">https://doi.org/10.1021/acs.jctc.9b00907</a>
  chicago: Giberti, F., Bingqing Cheng, G. A. Tribello, and M. Ceriotti. “Iterative
    Unbiasing of Quasi-Equilibrium Sampling.” <i>Journal of Chemical Theory and Computation</i>.
    American Chemical Society, 2019. <a href="https://doi.org/10.1021/acs.jctc.9b00907">https://doi.org/10.1021/acs.jctc.9b00907</a>.
  ieee: F. Giberti, B. Cheng, G. A. Tribello, and M. Ceriotti, “Iterative unbiasing
    of quasi-equilibrium sampling,” <i>Journal of Chemical Theory and Computation</i>,
    vol. 16, no. 1. American Chemical Society, pp. 100–107, 2019.
  ista: Giberti F, Cheng B, Tribello GA, Ceriotti M. 2019. Iterative unbiasing of
    quasi-equilibrium sampling. Journal of Chemical Theory and Computation. 16(1),
    100–107.
  mla: Giberti, F., et al. “Iterative Unbiasing of Quasi-Equilibrium Sampling.” <i>Journal
    of Chemical Theory and Computation</i>, vol. 16, no. 1, American Chemical Society,
    2019, pp. 100–07, doi:<a href="https://doi.org/10.1021/acs.jctc.9b00907">10.1021/acs.jctc.9b00907</a>.
  short: F. Giberti, B. Cheng, G.A. Tribello, M. Ceriotti, Journal of Chemical Theory
    and Computation 16 (2019) 100–107.
date_created: 2021-07-19T06:56:45Z
date_published: 2019-01-14T00:00:00Z
date_updated: 2021-08-09T12:37:37Z
day: '14'
doi: 10.1021/acs.jctc.9b00907
extern: '1'
external_id:
  arxiv:
  - '1911.01140'
  pmid:
  - '31743021'
intvolume: '        16'
issue: '1'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/1911.01140
month: '01'
oa: 1
oa_version: Preprint
page: 100-107
pmid: 1
publication: Journal of Chemical Theory and Computation
publication_identifier:
  eissn:
  - 1549-9626
  issn:
  - 1549-9618
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Iterative unbiasing of quasi-equilibrium sampling
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 16
year: '2019'
...