OPLS force field
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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
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E_{\rm {bond}} = \sum_{\rm {bonds}} K_r \left(r-r_{eq}\right)^2}
Angle bending
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E_{\rm {angle}} = \sum_{\rm {angles}} K_\theta \left(\theta-\theta_{eq}\right)^2}
Torsion
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\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]}
Non-bonded
- Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\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.}
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)