New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

Van Vleet, Mary J.; Misquitta, Alston J.; Schmidt, J. R.

doi:10.1021/acs.jctc.7b00851

Title: New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

Journal Article · Mon Jan 22 00:00:00 EST 2018 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.7b00851· OSTI ID:1417681

Van Vleet, Mary J. ^[1]; Misquitta, Alston J. ^[2];

^[1]

Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin−Madison, Madison, Wisconsin 53706, United States
Department of Physics and Astronomy, Queen Mary University of London, London E1 4NS, United Kingdom

Nearly all standard force fields employ the “sum-of-spheres” approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in molecules can have significantly nonspherical shapes, leading to interatomic interaction energies with strong orientation dependencies. Neglecting this “atomic-level anisotropy” can lead to significant errors in predicting interaction energies. Herein, we propose a simple, transferable, and computationally efficient model (MASTIFF) whereby atomic-level orientation dependence can be incorporated into ab initio intermolecular force fields. MASTIFF includes anisotropic exchange-repulsion, charge penetration, and dispersion effects, in conjunction with a standard treatment of anisotropic long-range (multipolar) electrostatics. To validate our approach, we benchmark MASTIFF against various sum-of-spheres models over a large library of intermolecular interactions between small organic molecules. MASTIFF achieves quantitative accuracy, with respect to both high-level electronic structure theory and experiment, thus showing promise as a basis for “next-generation” force field development.

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Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0014059; DGE-1256259; CHE-0840494; TG-CHE120088; TG-CHE170079

OSTI ID:: 1417681

Alternate ID(s):: OSTI ID: 1508321

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Vol. 14 Journal Issue: 2; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 22 works

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