Difference between revisions of "OPLS force field"

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m (OPLS moved to OPLS force field)
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{{Stub-general}}
 
{{Stub-general}}
The '''optimized potentials for liquid simulations''' (OPLS) [[Force fields |force-field]] was developed for the simulation
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The '''optimized potentials for liquid simulations''' (OPLS) [[Force fields |force-field]]  
of [[proteins]] and other organic liquids.
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<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====
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<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)]
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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)
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(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>
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<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)]
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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====
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==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)]
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<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