DL_POLY: Application to molecular simulation

DOI10.1080/08927020290018769MaRDI QIDQ4532410zbMATH OpenOpenAlexFDO

Authors

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

catalysisglassesionic solidsliquid crystalsliquidsmembranesmolecular crystalsmolecular dynamicsnuclear magnetic resonancepartial radial distribution functionpolymersproteinssolid and liquid interfacesspectroscopy

Mathematics Subject Classification ID

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

Recommendations

• DL_POLY₃: the CCP5 national UK code for molecular–dynamics simulations
• \texttt{DL\_POLY\_2} adaptations for solvation studies
• A highly vectorised ``link-cell FORTRAN code for the DL\_POLY molecular dynamics simulation package
• IMD — A Massively Parallel Molecular Dynamics Package for Classical Simulations in Condensed Matter Physics
• Moldy: a portable molecular dynamics simulation program for serial and parallel computers

Cites work

• A replicated data molecular dynamics strategy for the parallel Ewald sum
• scientific article; zbMATH DE number 46777 (Why is no real title available?)

Cited in

(17)

• Analyses of tensile deformation of nanocrystalline \(\alpha-\text{Fe}_2\text{O}_3+fcc-\)Al composites using molecular dynamics simulations
• AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules
• A general-purpose coarse-grained molecular dynamics program
• A highly vectorised ``link-cell FORTRAN code for the DL\_POLY molecular dynamics simulation package
• \texttt{DL\_POLY\_2} adaptations for solvation studies
• DL_POLY₃: the CCP5 national UK code for molecular–dynamics simulations
• A metadynamics-based approach to sampling crystallisation events
• The General Utility Lattice Program (<scp>GULP</scp>)
• IMD — A Massively Parallel Molecular Dynamics Package for Classical Simulations in Condensed Matter Physics
• Molecular Dynamics of Covalent Crystals
• ALLD: An object-oriented mesoscopic simulation program for polar biomolecules in hydrophobic chromatography or biomembranes
• Browndye: A software package for Brownian dynamics
• [SMMP] A modern package for simulation of proteins
• MDVRY: a polarizable classical molecular dynamics package for biomolecules
• MolTwister -- a molecular systems construction, manipulation and statistical mechanical calculation tool
• 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

Describes a project that uses

Uses Software

• DL_POLY

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