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| {{Stub-general}} | | {{Stub-general}} |
| 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 |
| <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>
| | of [[proteins]] and other organic liquids. |
| <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>
| | ====References==== |
| was developed for the simulation of [[proteins]] and other organic liquids.
| | #[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) <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> | | (OPLS-AA) |
| <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)]
| | ====References==== |
| and [http://pubs.acs.org/subscribe/journals/jacsat/suppinfo/118/i45/ja9621760/ja11225.pdf Electronic Supporting Information]</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)] |
| ====Form of the force field====
| | #[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)] |
| Bond stretching
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| :<math>E_{\rm {bond}} = \sum_{\rm {bonds}} K_r \left(r-r_{eq}\right)^2</math>
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| Angle bending
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| :<math>E_{\rm {angle}} = \sum_{\rm {angles}} K_\theta \left(\theta-\theta_{eq}\right)^2</math>
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| Torsion
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| :<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>
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| Non-bonded
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| :<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}
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| 0.5 & ; & {\rm {if}}~~ i,j = 1,4 \\
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| 1 & ; & {\rm {otherwise}} \end{array} \right. </math>
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| ==References==
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| <references/>
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| [[category:force fields]] | | [[category:force fields]] |