Difference between revisions of "OPLS force field"

From SklogWiki
Jump to: navigation, search
m
m (Slight tidy)
 
(7 intermediate revisions by 2 users not shown)
Line 1: Line 1:
 
{{Stub-general}}
 
{{Stub-general}}
The '''optimized potentials for liquid simulations''' (OPLS) force-filed 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>
 
+
<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