\texttt{DL\_POLY\_2} adaptations for solvation studies

DOI10.1080/08927022.2010.517531MaRDI QIDQ3019830zbMATH OpenOpenAlexFDO

Authors

Publication date 29 July 2011

Published in Molecular Simulation (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1080/08927022.2010.517531

zbMATH Keywords

free energymolecular dynamicssoftware tool \texttt{DL\_POLY\_2}solvationspectroscopy

Mathematics Subject Classification ID

Foundations of thermodynamics and heat transfer (80A05) Software, source code, etc. for problems pertaining to quantum theory (81-04) Molecular physics (81V55) Software, source code, etc. for problems pertaining to statistical mechanics (82-04)

Recommendations

• DL_POLY: Application to molecular simulation
• DL_POLY₃: the CCP5 national UK code for molecular–dynamics simulations
• A highly vectorised ``link-cell FORTRAN code for the DL\_POLY molecular dynamics simulation package
• MDVRY: a polarizable classical molecular dynamics package for biomolecules
• Moldy: a portable molecular dynamics simulation program for serial and parallel computers

Cites work

• DL_POLY: Application to molecular simulation
• scientific article; zbMATH DE number 46777 (Why is no real title available?)

Cited in

(5)

• Molecular dynamics implementation of BN2D or `Mercedes Benz' water model
• scientific article; zbMATH DE number 5638112 (Why is no real title available?)
• DL_POLY: Application to molecular simulation
• scientific article; zbMATH DE number 1866978 (Why is no real title available?)
• DRF90: a polarizable force field

Describes a project that uses

Uses Software

• CHARMM
• DL_POLY

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