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A method to perform modulated structure studies using the program ZMC

Chan, Eric; Goossens, Darren

Description

The Monte Carlo simulation toolkit ZMC provides a general method for Monte Carlo simulation of disordered molecular displacements, orientations and site occupations. It is part of a suite of programs that allows convenient calculation of three-dimensional reciprocal space diffraction intensities. Such intensities are useful for extensive structure interpretations from diffraction experiments. Some physical properties can also be calculated from the simulation. This article reports the...[Show more]

dc.contributor.authorChan, Eric
dc.contributor.authorGoossens, Darren
dc.date.accessioned2021-04-29T01:26:43Z
dc.identifier.issn0021-8898
dc.identifier.urihttp://hdl.handle.net/1885/231110
dc.description.abstractThe Monte Carlo simulation toolkit ZMC provides a general method for Monte Carlo simulation of disordered molecular displacements, orientations and site occupations. It is part of a suite of programs that allows convenient calculation of three-dimensional reciprocal space diffraction intensities. Such intensities are useful for extensive structure interpretations from diffraction experiments. Some physical properties can also be calculated from the simulation. This article reports the implementation of an integrated ZMC module that facilitates the construction of modulated molecular crystals and allows the corresponding calculation of modulation satellites. Use of the module is explained and examples illustrated. The method is ideally suited for novice treatment of modulated structure features and also as a basic platform to explore complex structure/properties relationships using atomistic simulation techniques.
dc.format.mimetypeapplication/pdf
dc.language.isoen_AU
dc.publisherWiley
dc.rights© 2017 International Union of Crystallography
dc.sourceJournal of Applied Crystallography
dc.subjectmodulated structure
dc.subjectdiffuse scattering
dc.subjectmolecular simulation
dc.subjectsoftware tools
dc.subjectphase transitions
dc.titleA method to perform modulated structure studies using the program ZMC
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume50
dc.date.issued2017
local.identifier.absfor040306 - Mineralogy and Crystallography
local.identifier.ariespublicationa383154xPUB8987
local.publisher.urlhttp://journals.iucr.org/j/journalhomepage.html
local.type.statusPublished Version
local.contributor.affiliationChan, Eric, College of Science, ANU
local.contributor.affiliationGoossens, Darren, University of New South Wales
local.description.embargo2099-12-31
local.bibliographicCitation.startpage1834
local.bibliographicCitation.lastpage1843
local.identifier.doi10.1107/S1600576717015023
dc.date.updated2020-11-23T10:06:30Z
local.identifier.scopusID2-s2.0-85037084523
CollectionsANU Research Publications

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