Difference between revisions of "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]] |
| − | + | <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-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==== | |
| + | 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/> | ||
[[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]
Form of the force field[edit]
Bond stretching
Angle bending
Torsion
![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]](/SklogWiki/images/math/c/5/c/c5c06ef66b36e93b753a6827fce18545.png)
Non-bonded
![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.](/SklogWiki/images/math/3/8/c/38c48ef3e4e5b7d20d43f4482e04391f.png)
References[edit]
- ↑ 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)
- ↑ 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)
- ↑ 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)
- ↑ 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 Electronic Supporting Information
