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- W2147685655 abstract "Abstract Several popular force fields, namely, CHARMM, AMBER, OPLS‐AA, and MM3, have been tested for their ability to reproduce highly accurate quantum mechanical potential energy curves for noncovalent interactions in the benzene dimer, the benzene‐CH 4 complex, and the benzene‐H 2 S complex. All of the force fields are semi‐quantitatively correct, but none of them is consistently reliable quantitatively. Re‐optimization of Lennard‐Jones parameters and symmetry‐adapted perturbation theory analysis for the benzene dimer suggests that better agreement cannot be expected unless more flexible functional forms (particularly for the electrostatic contributions) are employed for the empirical force fields. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009" @default.
- W2147685655 created "2016-06-24" @default.
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- W2147685655 date "2009-08-24" @default.
- W2147685655 modified "2023-10-18" @default.
- W2147685655 title "Assessment of standard force field models against high‐quality <i>ab initio</i> potential curves for prototypes of π–π, CH/π, and SH/π interactions" @default.
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- W2147685655 doi "https://doi.org/10.1002/jcc.21226" @default.
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