Editing OPLS force field
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The '''optimized potentials for liquid simulations''' (OPLS) [[Force fields |force-field]] | The '''optimized potentials for liquid simulations''' (OPLS) [[Force fields |force-field]] was developed for the simulation | ||
of [[proteins]] and other organic liquids. | |||
====References==== | |||
#[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)] | |||
#[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) | ||
====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)] | |||
#[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]] |