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

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	10024-10035
Number of pages	12
Journal	Journal of the American Chemical Society
Volume	114
Issue number	25
DOIs	https://doi.org/10.1021/ja00051a040
Publication status	Published - 1 Dec 1992
Externally published	Yes

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@article{40acf68ddb824b87a691749f20d7ea99,

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",

month = dec,

day = "1",

doi = "10.1021/ja00051a040",

language = "English",

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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.

UR - https://www.scopus.com/pages/publications/0042041206

U2 - 10.1021/ja00051a040

DO - 10.1021/ja00051a040

M3 - Article

AN - SCOPUS:0042041206

SN - 0002-7863

VL - 114

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EP - 10035

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 25

ER -

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

Abstract

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