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- W4386784666 abstract "This chapter evaluates statistical mechanics. It explores the methods for simulating 'real' systems, as well as novel methods which can relate the calculated properties of small model systems to measured bulk properties. That solvation plays an enormous role in the determining properties of molecules is self-evident. The simplest methods for the simulation of the solvent are concerned with electrostatic screening and are incorporated in the calculation via the dielectric constant. Meanwhile, two principal methods are applied to the simulation of collections of methods. In the first, the Monte Carlo technique, random moves are made to the molecules and the energy differences tested according to their Boltzmann weighted probability of existing. In the molecular dynamics method, all changes are made subject to the inter- and intramolecular forces present in the system, via classical equations of motion. The chapter then looks at free energy calculations." @default.
- W4386784666 created "2023-09-16" @default.
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- W4386784666 date "1995-03-30" @default.
- W4386784666 modified "2023-09-29" @default.
- W4386784666 title "Statistical mechanics" @default.
- W4386784666 doi "https://doi.org/10.1093/hesc/9780198557401.003.0004" @default.
- W4386784666 hasPublicationYear "1995" @default.
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