DL_POLY: Application to molecular simulation

DOI10.1080/08927020290018769zbMath0993.81505OpenAlexW2013003694MaRDI QIDQ4532410

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Publication date: 16 June 2002

Published in: Molecular Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1080/08927020290018769

zbMATH Keywords

proteinspolymersmolecular dynamicsmembranesnuclear magnetic resonanceliquid crystalsglassesliquidsspectroscopycatalysismolecular crystalsionic solidspartial radial distribution functionsolid and liquid interfaces

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Applications of statistical mechanics to specific types of physical systems (82Dxx)

Related Items (6)

The General Utility Lattice Program (<scp>GULP</scp>) ⋮ Non-equilibrium molecular dynamics simulation study of heat transport in hexahydro-1,3,5-trinitro-s-triazine (RDX) ⋮ Deconstructing classical water models at interfaces and in bulk ⋮ DL_POLY_2 adaptations for solvation studies ⋮ A metadynamics-based approach to sampling crystallisation events ⋮ Analyses of tensile deformation of nanocrystalline \(\alpha-\text{Fe}_2\text{O}_3+fcc-\)Al composites using molecular dynamics simulations

Uses Software

• DL_POLY

Cites Work

• Unnamed Item
• A replicated data molecular dynamics strategy for the parallel Ewald sum

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