OPLS force field: Difference between revisions

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{{Stub-general}}
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The '''optimized potentials for liquid simulations''' (OPLS) [[Force fields |force-field]] was developed for the simulation
The '''optimized potentials for liquid simulations''' (OPLS) [[Force fields |force-field]]  
of [[proteins]] and other organic liquids.
<ref>[http://dx.doi.org/10.1021/ja00214a001 William L. Jorgensen and Julian Tirado-Rives "The OPLS (optimized potentials for liquid simulations) potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin", Journal of the American Chemical Society '''110''' pp. 1657-1666 (1988)]</ref>
====References====
<ref>[http://dx.doi.org/10.1002/jcc.540140207 William L. Jorgensen and Toan B. Nguyen "Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions", Journal of Computational Chemistry '''14''' pp. 195-205 (1993)]</ref>
#[http://dx.doi.org/10.1021/ja00214a001 William L. Jorgensen and Julian Tirado-Rives "The OPLS (optimized potentials for liquid simulations) potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin", Journal of the American Chemical Society '''110''' pp. 1657 - 1666 (1988)]
was developed for the simulation of [[proteins]] and other organic liquids.
#[http://dx.doi.org/10.1002/jcc.540140207 William L. Jorgensen and Toan B. Nguyen "Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions", Journal of Computational Chemistry '''14''' pp. 195 - 205 (1993)]
==OPLS-all atom==
==OPLS-all atom==
(OPLS-AA)
(OPLS-AA) <ref>[http://www3.interscience.wiley.com/cgi-bin/abstract/48444/ABSTRACT Wolfgang Damm, Antonio Frontera, Julian Tirado-Rives and William L. Jorgensen "OPLS all-atom force field for carbohydrates", Journal of Computational Chemistry '''18''' pp. 1955-1970 (1997)]</ref>
<ref>[http://dx.doi.org/10.1021/ja9621760 William L. Jorgensen, David S. Maxwell, and Julian Tirado-Rives "Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids", Journal of the American Chemical Society '''118''' pp. 11225-11236 (1996)]
and [http://pubs.acs.org/subscribe/journals/jacsat/suppinfo/118/i45/ja9621760/ja11225.pdf Electronic Supporting Information]</ref>
====Form of the force field====
====Form of the force field====
Bond stretching
Bond stretching
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0.5 & ; & {\rm {if}}~~ i,j = 1,4 \\
0.5 & ; & {\rm {if}}~~ i,j = 1,4 \\
1      & ; & {\rm {otherwise}} \end{array} \right. </math>
1      & ; & {\rm {otherwise}} \end{array} \right. </math>
====References====
==References==
#[http://www3.interscience.wiley.com/cgi-bin/abstract/48444/ABSTRACT Wolfgang Damm, Antonio Frontera, Julian Tirado-Rives and William L. Jorgensen "OPLS all-atom force field for carbohydrates", Journal of Computational Chemistry '''18''' pp. 1955 - 1970 (1997)]
<references/>
#[http://dx.doi.org/10.1021/ja9621760 William L. Jorgensen, David S. Maxwell, and Julian Tirado-Rives "Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids", Journal of the American Chemical Society '''118''' pp. 11225 - 11236 (1996)]
##[http://pubs.acs.org/subscribe/journals/jacsat/suppinfo/118/i45/ja9621760/ja11225.pdf Electronic Supporting Information]
[[category:force fields]]
[[category:force fields]]

Latest revision as of 12:31, 22 November 2015

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The optimized potentials for liquid simulations (OPLS) force-field [1] [2] was developed for the simulation of proteins and other organic liquids.

OPLS-all atom[edit]

(OPLS-AA) [3] [4]

Form of the force field[edit]

Bond stretching

Angle bending

Torsion

Non-bonded

References[edit]