OPLS force field: Difference between revisions

From SklogWiki
Jump to navigation Jump to search
(New page: The '''optimized potentials for liquid simulations''' (OPLS) force-filed was developed for the simulation of proteins and other organic liquids. ==References== #[http://dx.doi.org/10.1021...)
 
m (Slight tidy)
 
(8 intermediate revisions by 2 users not shown)
Line 1: Line 1:
The '''optimized potentials for liquid simulations''' (OPLS) force-filed was developed for the simulation
{{Stub-general}}
of proteins and other organic liquids.
The '''optimized potentials for liquid simulations''' (OPLS) [[Force fields |force-field]]
 
<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>
<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>
was developed for the simulation of [[proteins]] and other organic liquids.
==OPLS-all atom==
(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====
Bond stretching
:<math>E_{\rm {bond}} = \sum_{\rm {bonds}} K_r \left(r-r_{eq}\right)^2</math>
Angle bending
:<math>E_{\rm {angle}} = \sum_{\rm {angles}} K_\theta \left(\theta-\theta_{eq}\right)^2</math>
Torsion
:<math>E(\phi) = \frac{V_1}{2} \left[ 1 + \cos (\phi +f1)\right] + \frac{V_2}{2} \left[ 1 - \cos (2\phi +f2)\right] + \frac{V_3}{2} \left[ 1 + \cos (3\phi +f3)\right]</math>
Non-bonded
:<math>E_{ab} = \sum_i^{\rm {on~a}}\sum_j^{\rm {on~b}} \left[ \frac{q_i q_j e^2}{r_{ij}} + 4\epsilon_{ij} \left( \frac{\sigma_{ij}^{12}}{r_{ij}^{12}}-\frac{\sigma_{ij}^{6}}{r_{ij}^{6}}\right)\right]f_{ij}, ~~~~f_{ij} = \left\{ \begin{array}{lll}
0.5 & ; & {\rm {if}}~~ i,j = 1,4 \\
1      & ; & {\rm {otherwise}} \end{array} \right. </math>
==References==
==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)]
<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)]
[[category:force fields]]
[[category:force fields]]

Latest revision as of 12:31, 22 November 2015

This article is a 'stub' page, it has no, or next to no, content. It is here at the moment to help form part of the structure of SklogWiki. If you add sufficient material to this article then please remove the {{Stub-general}} template from this page.

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]