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1. Context
Various methods are available for simulating the behavior of liquids. Molecular dynamics and Monte-Carlo approaches explicitly simulate the behavior of liquids (i.e., based on interactions between constituent atoms, or in the case of coarse-grained approaches, chemical groups). So, in principle, any system can be simulated by molecular dynamics
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COSMO-RS: fundamental principles
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Dassault Systèmes, BIOVIA brand – Solvation Chemistry
SCM, ADF COSMO-RS
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