Assessment of Standard Force Field Models against High-Quality ab initio Potential Curves for Prototypes of pi-pi, CH/pi, and SH/pi Interactions

Journal Article · Thu Jan 01 00:00:00 EST 2009 · Journal of Computational Chemistry

OSTI ID:964318

Sumpter, Bobby G ^[1]; Sherrill, David ^[2]; Sinnokrot, Mutasem O ^[3]; Marshall, Michael S. ^[2]; Hohenstein, Edward G. ^[2]; Walker, Ross ^[4]; Gould, Ian R ^[1]

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1. ORNL
2. Georgia Institute of Technology
3. University of Jordan
4. San Diego Supercomputer Center

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.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences (NCCS)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 964318
• Journal Information: Journal of Computational Chemistry, Vol. 30, Issue 14
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BENZENE
DIMERS
POTENTIAL ENERGY
METHANE
HYDROGEN SULFIDES
COMPUTERIZED SIMULATION
C CODES
A CODES
O CODES
M CODES
QUANTUM MECHANICS