Publication Type
Journal
Journal Name
Journal of Computational Chemistry
Publication Date
Page Numbers
2187 to 2193
Volume
30
Issue
14
Abstract
Several popular force fields, namely, CHARMM, AMBER, OPLS-AA, and MM3,
have been tested for their ability to reproduce highly accurate quantum mechani-
cal potential energy curves for noncovalent interactions in the benzene dimer, the benzene-CH4 complex, and the benzene-H2S 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.