Moldy: a portable molecular dynamics simulation program for serial and parallel computers

DOI10.1016/S0010-4655(99)00496-8MaRDI QIDQ1568607zbMATH OpenOpenAlexWikidataFDO

Authors Keith Refson

Publication date 2000

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/s0010-4655(99)00496-8

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Nuclear physics (81V35)

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(19)

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• Molecular dynamics in arbitrary geometries: Parallel evaluation of pair forces
• Aspects of parallel molecular dynamics software for nano-fluidics
• DL_POLY: Application to molecular simulation
• Thermophysical properties of uranium dioxide: a molecular dynamics study of solid and liquid phases of stoichiometric UO₂
• Atomistic simulation of the mechanical behavior of Ni\(_{3}\)Al nanowires
• IMD — A Massively Parallel Molecular Dynamics Package for Classical Simulations in Condensed Matter Physics
• Molecular Dynamics of Covalent Crystals
• The Sigma MD programm and a generic interface applicable to multi-functional programs with complex, hierarchical command structure
• A domain decomposition molecular dynamics program for the simulation of flexible molecules with an arbitrary topology of Lennard-Jones and/or Gay-Berne sites
• Parallel molecular dynamics simulation of a protein
• MDVRY: a polarizable classical molecular dynamics package for biomolecules
• MolTwister -- a molecular systems construction, manipulation and statistical mechanical calculation tool
• Higher moments of the velocity distribution function in dense-gas shocks

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