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Recent developments of first‐principles force fields
Author(s) -
Sun Lei,
Deng WeiQiao
Publication year - 2016
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1282
Subject(s) - force field (fiction) , field (mathematics) , nanoporous , molecular dynamics , computer science , nanotechnology , physics , materials science , mathematics , quantum mechanics , artificial intelligence , pure mathematics
Molecular mechanics force fields derived from first‐principles calculations represent the next generation of force fields for molecular dynamics simulations. In recent years, a large amount of first‐principles force fields have been developed in the fields of physical and biological fields. Here, we review the first‐principles force fields especially for simulating the adsorption of small molecules in nanoporous materials and on surfaces. We describe the latest developments in force field parameterization and application, primarily in the last 10 years. Emphasis is placed on the procedure in developing these first‐principles force fields. We discuss the selections of first‐principles methods and fragment models during the parameterization. As the first‐principles force fields are available in a wide range of simulation packages, it is anticipated that use of these force fields will lead to new discoveries of the adsorption phenomena in nanoporous materials and on surfaces. WIREs Comput Mol Sci 2017, 7:e1282. doi: 10.1002/wcms.1282 This article is categorized under: Structure and Mechanism > Computational Materials Science Software > Simulation Methods Software > Molecular Modeling