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Molecular Simulation Volume 32, 2006 - Issue 12-13
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Original Articles

Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project

M. T. Dove National Institute for Environmental eScience, Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UKCorrespondence[email protected]
,
L. A. Sullivan Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK
,
A. M. Walker Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK
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R. P. Bruin Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK
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T. O. H. White Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK
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K. Trachenko Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK
,
P. Murray-Rust Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK
,
I. T. Todorov CCLRC Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA4 4AD, UK
,
R. P. Tyer CCLRC Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA4 4AD, UK
,
P. A. Couch CCLRC Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA4 4AD, UK
,
K. Kleese van Dam CCLRC Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA4 4AD, UK
&
W. Smith CCLRC Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA4 4AD, UK
 show all
Pages 945-952 | Received 01 May 2006, Accepted 01 Jun 2006, Published online: 17 Feb 2007

Citations (9)

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Read on this site (2)

R. A. J. Gilmore, A. J. Misquitta & M. T. Dove. (2021) Methane hydrate clathrates: effects in the simulation of melting arising from the assumption of simple combining rules in interatomic potentials. Molecular Simulation 47:2-3, pages 161-169.
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Antonio Jesús Banegas-Luna, Baldomero Imbernón, Antonio Llanes Castro, Alfonso Pérez-Garrido, José Pedro Cerón-Carrasco, Sandra Gesing, Ivan Merelli, Daniele D’Agostino & Horacio Pérez-Sánchez. (2019) Advances in distributed computing with modern drug discovery. Expert Opinion on Drug Discovery 14:1, pages 9-22.
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Articles from other publishers (7)

William Smith, Martyn Guest, Ilian Todorov & Paul Durham. (2020) Molecular simulation and the collaborative computational projects. The European Physical Journal H 45:4-5, pages 259-343.
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Min Gao, Alston J. Misquitta, Leila H. N. Rimmer & Martin T. Dove. (2016) Molecular dynamics simulation study of various zeolitic imidazolate framework structures. Dalton Transactions 45:10, pages 4289-4302.
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Kerstin Kleese van Dam, Mark James & Andrew M. Walker. 2012. Handbook of Research on Computational Science and Engineering. Handbook of Research on Computational Science and Engineering 506 538 .
E.K.H Salje, E Artacho, K.F Austen, R.P Bruin, M Calleja, H.F Chappell, G.-T Chiang, M.T Dove, I Frame, A.L Goodwin, K Kleese van Dam, A Marmier, S.C Parker, J.M Pruneda, I.T Todorov, K Trachenko, R.P Tyer, A.M Walker & T.O.H White. (2008) eScience for molecular-scale simulations and the e Minerals project . Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 367:1890, pages 967-985.
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A.M Walker, R.P Bruin, M.T Dove, T.O.H White, K Kleese van Dam & R.P Tyer. (2008) Integrating computing, data and collaboration grids: the RMCS tool. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 367:1890, pages 1047-1050.
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James L. Suter, Richard L. Anderson, H. Christopher Greenwell & Peter V. Coveney. (2009) Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals. Journal of Materials Chemistry 19:17, pages 2482.
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Andrew M Walker, Lucy A Sullivan, Kostya Trachenko, Richard P Bruin, Toby O H White, Martin T Dove, Richard P Tyer, Ilian T Todorov & Stephen A Wells. (2007) The origin of the compressibility anomaly in amorphous silica: a molecular dynamics study. Journal of Physics: Condensed Matter 19:27, pages 275210.
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