Molecular Simulation, Volume 47, Issue 2-3 (2021)

Browse this journal
Sample our Computer Science journals, sign in here to start your access, latest two full volumes FREE to you for 14 days

Molecular Simulation, Volume 47, Issue 2-3 (2021)

See all volumes and issues
Vol 50, 2024 Vol 49, 2023 Vol 48, 2022 Volume 47, 2021 Vol 46, 2020 Vol 45, 2019 Vol 44, 2018 Vol 43, 2017 Vol 42, 2016 Vol 41, 2015 Vol 40, 2014 Vol 39, 2013 Vol 38, 2012 Vol 37, 2011 Vol 36, 2010 Vol 35, 2009 Vol 34, 2008 Vol 33, 2007 Vol 32, 2006 Vol 31, 2005 Vol 30, 2004 Vol 29, 2003 Vol 28, 2002 Vol 27, 2001 Vol 26, 2001 Vol 25, 2000 Vol 24, 2000 Vol 23, 1999-2000 Vol 22, 1999 Vol 21, 1998-1999 Vol 20, 1997-1998 Vol 19, 1997 Vol 18, 1996-1997 Vol 17, 1996 Vol 16, 1996 Vol 15, 1995 Vol 14, 1994-1995 Vol 13, 1994 Vol 12, 1994 Vol 11, 1993 Vol 10, 1993 Vol 9, 1992-1993 Vol 8, 1991-1992 Vol 7, 1991 Vol 6, 1991 Vol 5, 1990-1991 Vol 4, 1989-1990 Vol 3, 1989 Vol 2, 1989 Vol 1, 1987-1988
Download citations Download PDFs Download issue

DL_POLY 25th Anniversary

Editorial

Editorial
DL_POLY 25th Anniversary
Ilian Todorov
Pages: 89-90
Published online: 23 May 2021
CitationforDL_POLY 25th Anniversary | Full Text | PDF (244.8 KB) | EPUB
  • 483 Views
  • 0 CrossRef citations
  • 0Altmetric
Free Access

Articles

Article
Simulations of general anaesthetics in membranes at raised pressures: the search for mechanisms for pressure reversal of general anaesthetics
P.-L. Chau
Pages: 91-100
Published online: 26 Dec 2018
AbstractforSimulations of general anaesthetics in membranes at raised pressures: the search for mechanisms for pressure reversal of general anaesthetics | Full Text | References | PDF (2.9 MB) | EPUB
  • 88 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Mesoscale biosimulations within a unified framework: from proteins to plasmids
Paolo Miocchi, Philippe Derreumaux, Fabio Sterpone & Simone Melchionna
Pages: 101-112
Published online: 09 Jan 2019
AbstractforMesoscale biosimulations within a unified framework: from proteins to plasmids | Full Text | References | PDF (1.5 MB) | EPUB
  • 96 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
A neural network interface for DL_POLY and its application to liquid water
Ivan Sukuba, Lei Chen, Michael Probst & Alexander Kaiser
Pages: 113-118
Published online: 27 Dec 2018
AbstractforA neural network interface for DL_POLY and its application to liquid water | Full Text | References | PDF (848 KB) | EPUB | Supplemental
  • 2081 Views
  • 4 CrossRef citations
  • 0Altmetric
Open Access
Article
Systematic Design-of-Experiments, factorial-design approaches for tuning simple empirical water models
Diarmuid O’Connor & Niall J. English
Pages: 119-130
Published online: 17 Jun 2019
AbstractforSystematic Design-of-Experiments, factorial-design approaches for tuning simple empirical water models | Full Text | References | PDF (1.4 MB) | EPUB | Supplemental
  • 114 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
DL_MONTE: a multipurpose code for Monte Carlo simulation
A. V. Brukhno, J. Grant, T. L. Underwood, K. Stratford, S. C. Parker, J. A. Purton & N. B. Wilding
Pages: 131-151
Published online: 01 Feb 2019
AbstractforDL_MONTE: a multipurpose code for Monte Carlo simulation | Full Text | References | PDF (2.5 MB) | EPUB
  • 829 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Structural and dynamical properties of ionic liquids: a molecular dynamics study employing DL_POLY 4
Qamreen Parker, Robert G. Bell & Nora H. de Leeuw
Pages: 152-160
Published online: 30 Aug 2019
AbstractforStructural and dynamical properties of ionic liquids: a molecular dynamics study employing DL_POLY 4 | Full Text | References | PDF (1.2 MB) | EPUB
  • 399 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
Methane hydrate clathrates: effects in the simulation of melting arising from the assumption of simple combining rules in interatomic potentials
R. A. J. Gilmore, A. J. Misquitta & M. T. Dove
Pages: 161-169
Published online: 01 Feb 2019
AbstractforMethane hydrate clathrates: effects in the simulation of melting arising from the assumption of simple combining rules in interatomic potentials | Full Text | References | PDF (1.3 MB) | EPUB
  • 112 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Molecular simulation of hydrogen storage and transport in cellulose
M. R. Stalker, J. Grant, C. W. Yong, L. A. Ohene-Yeboah, T. J. Mays & S. C. Parker
Pages: 170-179
Published online: 27 Mar 2019
AbstractforMolecular simulation of hydrogen storage and transport in cellulose | Full Text | References | PDF (1.8 MB) | EPUB
  • 746 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Domain decomposition of the two-temperature model in DL_POLY_4
Michael A. Seaton, Ilian T. Todorov, Szymon L. Daraszewicz, Galvin S. Khara & Dorothy M. Duffy
Pages: 180-187
Published online: 03 Sep 2018
AbstractforDomain decomposition of the two-temperature model in DL_POLY_4 | Full Text | References | PDF (1 MB) | EPUB
  • 178 Views
  • 4 CrossRef citations
  • 0Altmetric
Article
Task-Based Parallelism with OpenMP: a case study with DL_POLY_4
Aidan B. G. Chalk & Alin M. Elena
Pages: 188-193
Published online: 17 Apr 2019
AbstractforTask-Based Parallelism with OpenMP: a case study with DL_POLY_4 | Full Text | References | PDF (813.4 KB) | EPUB
  • 85 Views
  • 1 CrossRef citations
  • 0Altmetric
Article
DL_POLY - A performance overview analysing, understanding and exploiting available HPC technology
Martyn F. Guest, Alin M. Elena & Aidan B. G. Chalk
Pages: 194-227
Published online: 25 Apr 2019
AbstractforDL_POLY - A performance overview analysing, understanding and exploiting available HPC technology | Full Text | References | PDF (4.6 MB) | EPUB
  • 2652 Views
  • 5 CrossRef citations
  • 0Altmetric
Open Access
Article
DL_MESO_DPD: development and use of mesoscale modelling software
Michael A. Seaton
Pages: 228-247
Published online: 20 Sep 2018
AbstractforDL_MESO_DPD: development and use of mesoscale modelling software | Full Text | References | PDF (3 MB) | EPUB
  • 324 Views
  • 2 CrossRef citations
  • 0Altmetric
Article
Dissipative particle dynamics: dissipative forces from atomistic simulation
Vlad P. Sokhan & Ilian T. Todorov
Pages: 248-256
Published online: 18 Feb 2019
AbstractforDissipative particle dynamics: dissipative forces from atomistic simulation | Full Text | References | PDF (1.2 MB) | EPUB
  • 245 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions
I. Rosbottom, C. W. Yong, D. L. Geatches, R. B. Hammond, I. T. Todorov & K. J. Roberts
Pages: 257-272
Published online: 31 Jan 2019
AbstractforThe integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions | Full Text | References | PDF (2.3 MB) | EPUB
  • 301 Views
  • 3 CrossRef citations
  • 0Altmetric
Article
Multiple cascade radiation damage simulations of pyrochlore
A. Archer, H. R. Foxhall, N. L. Allan, J. R. W. Shearer, D. S. D. Gunn, J. H. Harding, I. T. Todorov, K. P. Travis & J. A. Purton
Pages: 273-283
Published online: 28 Oct 2020
AbstractforMultiple cascade radiation damage simulations of pyrochlore | Full Text | References | PDF (2 MB) | EPUB
  • 180 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Just type polyana and press Enter: a post-processing application designed with simplicity of use in mind
Vasilios Raptis, Christos Dimitroulis & Theophanes Raptis
Pages: 284-291
Published online: 17 Apr 2019
AbstractforJust type polyana and press Enter: a post-processing application designed with simplicity of use in mind | Full Text | References | PDF (855.2 KB) | EPUB
  • 156 Views
  • 0 CrossRef citations
  • 0Altmetric
Article
Rotational motion in the laboratory frame
William Smith
Pages: 292-297
Published online: 19 Apr 2021
AbstractforRotational motion in the laboratory frame | Full Text | References | PDF (535.7 KB) | EPUB
  • 88 Views
  • 0 CrossRef citations
  • 0Altmetric

Explore articles