eprintid: 1458328
rev_number: 30
eprint_status: archive
userid: 608
dir: disk0/01/45/83/28
datestamp: 2014-12-13 20:52:34
lastmod: 2021-10-24 23:35:50
status_changed: 2016-02-22 09:50:00
type: article
metadata_visibility: show
item_issues_count: 0
creators_name: Stinson, JL
creators_name: Kathmann, SM
creators_name: Ford, IJ
title: Dynamical consequences of a constraint on the Langevin thermostat in molecular cluster simulation
ispublished: pub
divisions: UCL
divisions: B04
divisions: C06
divisions: F60
keywords: Langevin thermostat, small system, constraints
note: This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 19/05/14, available online: http://www.tandfonline.com/10.1080/00268976.2014.917732.
abstract: © 2014 Taylor and Francis. We investigate some unusual behaviour observed while performing molecular dynamics simulations of small molecular clusters using a constrained Langevin thermostat. Atoms appear to be thermalised to different temperatures that depend on their mass and on the total number of particles in the system. The deviation from the zeroth law of thermodynamics can be considerable for small systems of heavy and light particles. We trace this behaviour to the absence of thermal noise acting on the centre of mass of the system. This is demonstrated by solving the stochastic dynamics for the constrained thermostat and comparing the results with simulation data. By removing the constraint, the Langevin thermostat may be restored to its intended behaviour. We also investigate a Langevin thermostat constrained to have zero total force acting on its centre of mass, and find similar deficiencies.
date: 2014-01-01
official_url: http://dx.doi.org/10.1080/00268976.2014.917732
vfaculties: VMPS
oa_status: green
full_text_type: other
language: eng
primo: open
primo_central: open_green
article_type_text: Journal Article
verified: verified_manual
elements_source: Scopus
elements_id: 999133
doi: 10.1080/00268976.2014.917732
lyricists_name: Ford, Ian
lyricists_id: IJFOR04
full_text_status: public
publication: Molecular Physics
volume: 112
number: 22
pagerange: 2920-2923
issn: 1362-3028
citation:        Stinson, JL;    Kathmann, SM;    Ford, IJ;      (2014)    Dynamical consequences of a constraint on the Langevin thermostat in molecular cluster simulation.                   Molecular Physics , 112  (22)   pp. 2920-2923.    10.1080/00268976.2014.917732 <https://doi.org/10.1080/00268976.2014.917732>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/1458328/1/LangevinThermostat_Paper_ReDraft1_IJFclean.pdf