Difference between revisions of "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

  1. 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)
  2. 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

E_{\rm {bond}} = \sum_{\rm {bonds}} K_r \left(r-r_{eq}\right)^2

Angle bending

E_{\rm {angle}} = \sum_{\rm {angles}} K_\theta \left(\theta-\theta_{eq}\right)^2

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]

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.

References

  1. 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)
  2. 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)
    1. Electronic Supporting Information