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DREIDING: A generic force field for molecular simulations

Mayo, Stephen L. and Olafson, Barry D. and Goddard, William A., III (1990) DREIDING: A generic force field for molecular simulations. Journal of Physical Chemistry, 94 (26). pp. 8897-8909. ISSN 0022-3654 . http://resolver.caltech.edu/CaltechAUTHORS:20110620-160435314

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Abstract

We report the parameters for a new generic force field, DREIDING, that we 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, 0, 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, 0, F, P, S, CI, and Br, (ii) rotational barriers of a number of molecules, and (iii) relative conformational energies and barriers of a number of molecules. We find excellent results for these systems.


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http://dx.doi.org/10.1021/j100389a010DOIUNSPECIFIED
http://pubs.acs.org/doi/abs/10.1021/j100389a010PublisherUNSPECIFIED
Additional Information:© 1990 American Chemical Society. Received: October 2, 1989; In Final Form: February 2, 1990. Publication Date: December 1990. We thank Professor Anthony K. Rappé and Dr. Carla J. Casewit for providing stimulating discussions and carrying out tests of these force fields while on sabbatical at BioDesign. We thank Drs. Walter E. Reiher III and Paul W. Saxe for stimulating discussions and assistance in the calculations. We thank Adria McMillan and Carol Scrivnor for typing various versions of the text and Dr. Marie Ary for reformatting the text and preparing the 76 structures in the figures and the long tables (Tables VIII-XIII). Initial development of the DREIDING force field was carried out at Caltech and supported by a grant from the Department of Energy, Energy Conversion and Utilization Technologies Program (DOE-ECUT). More recent developments of the DREIDING force field were carried out at BioDesign.
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Department of Energy (DOE) Energy Conversion and Utilization Technologies Program (ECUT)UNSPECIFIED
Record Number:CaltechAUTHORS:20110620-160435314
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20110620-160435314
Official Citation:DREIDING: a generic force field for molecular simulations Stephen L. Mayo, Barry D. Olafson, William A. Goddard The Journal of Physical Chemistry 1990 94 (26), 8897-8909
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:24133
Collection:CaltechAUTHORS
Deposited By: Marie Ary
Deposited On:21 Jun 2011 20:41
Last Modified:26 Dec 2012 13:20

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