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CITATION.cff
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# YAML 1.2
---
authors:
-
affiliation: UKRI Science & Technology Facilities Council
family-names: Todorov
given-names: Ilian Todorov
orcid: "https://orcid.org/0000-0001-7275-1784"
-
affiliation: UKRI Science & Technology Facilities Council
family-names: Smith
given-names: William
contributors:
-
affiliation: University of Oxford, UK
family-names: Bush
given-names: Ian John
orcid: "https://orcid.org/0000-0001-7275-1784"
-
affiliation: Bates College, USA
family-names: Boateng
given-names: Henry Asamoah
orcid: "https://orcid.org/0000-0001-7275-1784"
-
affiliation: UKRI Science & Technology Facilities Council
family-names: Seaton
given-names: Michael Andrew
orcid: "https://orcid.org/0000-0002-4708-573X"
-
affiliation: UKRI Science & Technology Facilities Council
family-names: Elena
given-names: Alin-Marin
-
affiliation: University College London, United Kingdom
family-names: Daraszewicz
given-names: Szymon
-
affiliation: University College London, United Kingdom
family-names: Khara
given-names: Galvin
-
affiliation: UKRI Science & Technology Facilities Council
family-names: Brukhno
given-names: Andrey
-
affiliation: UKRI Science & Technology Facilities Council
family-names: Chalk
given-names: Aidan B. G.
cff-version: 1.0.3
date-released: 2018-09-10
doi: N/A
keywords:
- DL_POLY_4.09
license: STFC specific, available in ./LICENCE, similar in spirit to https://opensource.org/licenses/Artistic-2.0
license-url: https://www.scd.stfc.ac.uk/Pages/DL_POLY-Registration.aspx
message: Please, do cite your DL_POLY usage by using the following metadata:
title: DL_POLY_4
version: 09
date-released: 2018-09-10
references:
- type: article
scope: Always cite this paper when using DL_POLY:
authors:
- family-names: Todorov
given-names: Ilian Todorov
- family-names: Smith
given-names: William
- family-names: Trachenko
given-names: Kostya
- family-names: Dove
given-names: Martin Travis
title: "DL_POLY_3: New Dimensions in Molecular Dynamics Simulations via Massive Parallelism"
year: 2006
journal: J. Mater. Chem.
volume: 16
pages: 1611--1618
doi: 10.1039/B517931A
- type: article
scope: Always cite this paper when using DL_POLY DaFT SPME:
authors:
- family-names: Bush
given-names: Ian John
- family-names: Todorov
given-names: Ilian Todorov
- family-names: Smith
given-names: William
title: "A DAFT DL_POLY distributed memory adaptation of the Smoothed Particle Mesh Ewald method"
year: 2006
journal: Computer Physics Communications
volume: 175
pages: 323--329
doi: 10.1016/j.cpc.2006.05.001
- type: article
scope: Always cite this paper when using DL_POLY Multipolar electrostatics:
authors:
- family-names: Boateng
given-names: Henry Asamoah
- family-names: Todorov
given-names: Ilian Todorov
title: "Arbitrary order permanent Cartesian multipolar electrostatic interactions"
year: 2015
journal: J. Chem. Phys.
volume: 142
pages: 034117
doi: 10.1063/1.4905952
- type: article
scope: Optionally cite this paper when using DL_POLY I/O:
authors:
- family-names: Bush
given-names: Ian John
- family-names: Todorov
given-names: Ilian Todorov
title: "Optimisation of the I/O for Distributed Data Molecular Dynamics Applications"
year: 2010
journal: Cray User Group Conference
- type: article
scope: Always cite this paper when using DL_POLY with TTM:
authors:
- family-names: Zarkadoula
given-names: Eva
- family-names: Daraszewicz
given-names: Szymon L.
- family-names: Duffy
given-names: Dorothy M.
- family-names: Seaton
given-names: Michael Andrew
- family-names: Todorov
given-names: Ilian Todorovo
- family-names: Norlund
given-names: Kai
- family-names: Dove
given-names: Martin Travis
- family-names: Trachenko
given-names: Kostya
title: "Electronic effects in high-energy radiation damage in iron"
year: 2014
journal: J. Phys.: Condens. Matter
volume: 26
pages: 085401
doi: 10.1088/0953-8984/26/8/085401
contact:
- name: Ilian Todorov
email: ilian.todorov@stfc.ac.uk