DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package.

Keywords

Workstation, Computer science, Molecular dynamics, Computational science, Range (aeronautics)

References

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• The Ewald Sum in Truncated Octahedral and Rhombic Dodecahedral Boundary ConditionsWilliam R. Smith, David Fincham — 1993
• Molecular dynamics with coupling to an external bathHerman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren — 1984
• Long-range Finnis–Sinclair potentialsAdrian P. Sutton, Jinlin Chen — 1990
• Shell model simulations by adiabatic dynamicsPaul Mitchell, David Fincham — 1993
• Computer Simulation of LiquidsMichael P. Allen, Dominic J. Tildesley — 1988
• Computer simulation of sodium disilicate glassWilliam R. Smith, G. N. Greaves, M. J. Gillan — 1995
• Potentials for Molecular Dynamics Simulation of Silicate GlassesB. Vessal, Mohammadreza Amini, Maurice Leslie — 1990
• Short range effective potentials for ionic fluidsJ. H. R. Clarke, William R. Smith, Leslie V. Woodcock — 1986
• Leapfrog Rotational AlgorithmsDavid Fincham — 1992
• Molecular dynamics on hypercube parallel computersWilliam R. Smith — 1991
• Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-AlkanesJean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen — 1977
• Multiple time-step methods in molecular dynamicsWilliam B. Streett, Dominic J. Tildesley, G. Saville — 1978

Cited by

• Computer simulations of localized small polarons in amorphous polyethylene.R. Valín, Luis M. Carril, J. Mouriño — 2004
• A molecular dynamics study of densification mechanisms in calcium silicate glasses CaSi2O5 and CaSiO3 at pressures of 5 and 10 GPa.Matthias Jarke, Klaus Pohl — 2006
• 87Sr solid-state NMR as a structurally sensitive tool for the investigation of materials: antiosteoporotic pharmaceuticals and bioactive glasses.Anthony C. Coombes — 2012
• Lipid Nanotechnology正 西谷 — 2013
• Molecular tweezers with varying anions: a comparative study.В.А. Батаев, И.А. Годунов — 2013
• Nuclear magnetic resonance relaxometry of water in two and quasi-two dimensions.Ирина Юрьевна Барышникова — 2013
• On the phase and interface behavior along the three-phase line of ternary Lennard-Jones mixtures: a collaborative approach based on square gradient theory and molecular dynamics simulations.千恵 伊藤 — 2014
• Introducing mutations to modify the C13/C9 ratio in linoleic acid oxygenations catalyzed by rabbit 15-lipoxygenase: a QM/MM and MD study.Ziad O. Abu‐Faraj — 2014
• New insights into the structure-spectrum relationship in S65T/H148D and E222Q/H148D green fluorescent protein mutants: a theoretical assessment.Kristyn E. VanderWaal Mills — 2014
• Mechanism of proteolysis in matrix metalloproteinase‐2 revealed by QM/MM modelingTatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin — 2015
• Properties and 3D Structure of Liquid Water: A Perspective from a High-Rank Multipolar Electrostatic Potential.Eskridge, N William — 2008
• On Molecular Gelation Mechanism of L-Cysteine Based HydrogelП. В. Комаров, M. M. Ovchinnikov, S. D. Khizhnyak — 2013
• Influence of ions on molecular vibrations and hydrogen bonds in methanol–water mixtures: MD simulation studyMarcin Rybicki, Ewa Hawlicka — 2014
• Computational Studies of Surfactant Self-Assembly on Nanostructured Surfaces.Chetana Singh — 2010
• Computational evaluation of bonding between aflatoxin B1 and smectiteYoujun Deng, Marek Szczerba — 2011
• Multicomponent charge transport in electrolyte solutionsSteven Psaltis — 2012
• Framework Design, Parallelization and Force Computation in Molecular DynamicsThierry Matthey — 2002
• A computational study of the adsorption of water and carbon dioxide at oxide surfacesJeremy P. Allen — 2009
• An Investigation of Simultaneous Multithreading on HPCxA. Gray, Joachim Hein, Martyn Plummer — 2006
• Prediction of the effects of size and morphology on the structure of water around hematite nanoparticlesDino Spagnoli, Benjamin Gilbert, Glenn A. Waychunas — 2009

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