UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations

A. K. Rappé; C. J. Casewit; K. S. Colwell; W. A. Goddard; W. M. Skiff

doi:10.1021/ja00051a040

UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations

A. K. Rappé
, C. J. Casewit
, K. S. Colwell
, W. A. Goddard
, W. M. Skiff

Colorado State University
Beckman Institute
Shell Global

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

A new molecular mechanics force field, the Universal force field (UFF), is described wherein the force field parameters are estimated using general rules based only on the element, its hybridization, and its connectivity. The force field functional forms, parameters, and generating formulas for the full periodic table are presented.

langue originale	Anglais
Pages (de - à)	10024-10035
Nombre de pages	12
journal	Journal of the American Chemical Society
Volume	114
Numéro de publication	25
Les DOIs	https://doi.org/10.1021/ja00051a040
état	Publié - 1 déc. 1992
Modification externe	Oui

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10.1021/ja00051a040

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title = "UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations",

abstract = "A new molecular mechanics force field, the Universal force field (UFF), is described wherein the force field parameters are estimated using general rules based only on the element, its hybridization, and its connectivity. The force field functional forms, parameters, and generating formulas for the full periodic table are presented.",

author = "Rapp{\'e}, \{A. K.\} and Casewit, \{C. J.\} and Colwell, \{K. S.\} and Goddard, \{W. A.\} and Skiff, \{W. M.\}",

year = "1992",

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AU - Rappé, A. K.

AU - Casewit, C. J.

AU - Colwell, K. S.

AU - Goddard, W. A.

AU - Skiff, W. M.

PY - 1992/12/1

Y1 - 1992/12/1

N2 - A new molecular mechanics force field, the Universal force field (UFF), is described wherein the force field parameters are estimated using general rules based only on the element, its hybridization, and its connectivity. The force field functional forms, parameters, and generating formulas for the full periodic table are presented.

AB - A new molecular mechanics force field, the Universal force field (UFF), is described wherein the force field parameters are estimated using general rules based only on the element, its hybridization, and its connectivity. The force field functional forms, parameters, and generating formulas for the full periodic table are presented.

U2 - 10.1021/ja00051a040

DO - 10.1021/ja00051a040

M3 - Article

AN - SCOPUS:0042041206

SN - 0002-7863

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JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 25

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UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations

Résumé

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