Population annealing molecular dynamics with adaptive temperature steps

Henrik Christiansen, Martin Weigel, Wolfhard Janke

Research output: Contribution to journalArticle

1 Citation (Scopus)
7 Downloads (Pure)

Abstract

Population annealing is a novel generalized-ensemble simulation scheme used in large-scale parallel Monte Carlo simulations of disordered spin systems and similar problems. In a recent publication we proposed a generalization of this method to molecular dynamics simulations of biopolymers. In the present article we review this work and introduce a scheme for automatically choosing the temperature steps based on the observed distribution of potential energies in the population of simulated replica.
Original languageEnglish
Article number012074
Number of pages7
JournalJournal of Physics: Conference Series
Volume1163
Issue number1
DOIs
Publication statusPublished - 26 Mar 2019
EventThird International Conference on Computer Simulations in Physics and beyond: CSP2018 - Moscow, Russian Federation
Duration: 24 Sep 201827 Sep 2018

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molecular dynamics
annealing
simulation
biopolymers
replicas
temperature
potential energy

Bibliographical note

Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.

Copyright © and Moral Rights are retained by the author(s) and/ or other copyright owners. A copy can be downloaded for personal non-commercial research or study, without prior permission or charge. This item cannot be reproduced or quoted extensively from without first obtaining permission in writing from the copyright holder(s). The content must not be changed in any way or sold commercially in any format or medium without the formal permission of the copyright holders.

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Population annealing molecular dynamics with adaptive temperature steps. / Christiansen, Henrik; Weigel, Martin; Janke, Wolfhard.

In: Journal of Physics: Conference Series, Vol. 1163, No. 1, 012074, 26.03.2019.

Research output: Contribution to journalArticle

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