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DL_POLY_2 adaptations for solvation studies. (English) Zbl 1221.82002

Summary: Adaptations of the molecular dynamics engine DL_POLY_2 were recently made to facilitate the investigation of questions arising mainly in the study of solvation dynamics. This paper presents the new facilities, with consideration of practical points for their efficient use and illustrative results obtained with them. Supplementary Information provides further details of their implementation to encourage future improvements and extensions.

MSC:

82-04 Software, source code, etc. for problems pertaining to statistical mechanics
81-04 Software, source code, etc. for problems pertaining to quantum theory
81V55 Molecular physics
82-08 Computational methods (statistical mechanics) (MSC2010)
80A05 Foundations of thermodynamics and heat transfer

Software:

DL_POLY; CHARMM
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References:

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