DREIDING: A generic force field for molecular simulations

Journal Article · Thu Dec 27 00:00:00 EST 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100389a010· OSTI ID:5941560

Mayo, S L; Olafson, B D; Goddard, III, W A ^[1]

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1. BioDesign, Inc., Pasadena, CA (USA)

The authors report the parameters for a new generic force field, DREIDING, that they find useful for predicting structures and dynamics of organic, biological, and main-group inorganic molecules. The philosophy in DREIDING is to use general force constants and geometry parameters based on simple hybridization considerations rather than individual force constants and geometric parameters that depend on the particular combination of atoms involved in the bond, angle, or torsion terms. Thus all bond distances are derived from atomic radii, and there is only one force constant each for bonds, angles, and inversions and only six different values for torsional barriers. Parameters are defined for all possible combinations of atoms and new atoms can be added to the force field rather simply. This paper reports the parameters for the nonmetallic main-group elements (B, C, N, O, F columns for the C, Si, Ge, and Sn rows) plus H and a few metals (Na, Ca, Zn, Fe). The accuracy of the DREIDING force field is tested by comparing with (i) 76 accurately determined crystal structures of organic compounds involving H, C, N, O, F, P, S, Cl, and Br, (ii) rotational barriers of a number of molecules, and (iii) relative conformational energies and barriers of a number of molecules. The authors find excellent results for these systems.

• OSTI ID: 5941560
• Journal Information: Journal of Physical Chemistry; (USA), Vol. 94:26; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
MOLECULAR MODELS
COMPUTERIZED SIMULATION
BOND LENGTHS
D CODES
DYNAMICS
MATHEMATICAL MODELS
VALIDATION
COMPUTER CODES
DIMENSIONS
LENGTH
MECHANICS
SIMULATION
TESTING
400201* - Chemical & Physicochemical Properties
990200 - Mathematics & Computers