OPLS force field: Difference between revisions
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==OPLS-all atom== | ==OPLS-all atom== | ||
(OPLS-AA) | (OPLS-AA) | ||
===Form of the force field=== | ====Form of the force field==== | ||
Bond stretching | Bond stretching | ||
:<math>E_{\rm {bond}} = \sum_{\rm {bonds}} K_r \left(r-r_{eq}\right)^2</math> | :<math>E_{\rm {bond}} = \sum_{\rm {bonds}} K_r \left(r-r_{eq}\right)^2</math> | ||
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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> | :<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 | 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}</math> | :<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://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://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)] | ||
Revision as of 15:49, 6 November 2007
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The optimized potentials for liquid simulations (OPLS) force-field was developed for the simulation of proteins and other organic liquids.
References
- 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)
OPLS-all atom
(OPLS-AA)
Form of the force field
Bond stretching
Angle bending
Torsion
![{\displaystyle 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]}](https://wikimedia.org/api/rest_v1/media/math/render/svg/884a5102f768728c22c7678a94763822061c67f4)
Non-bonded
![{\displaystyle 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.}](https://wikimedia.org/api/rest_v1/media/math/render/svg/7423e6102135547290fa74de35af078a6f02d35d)
References
- 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)