OPLS optimized potentials for liquid

Jorgensen and col. extended their TIPS (Transferable Intermolecular Potentials for Simulations) [120- 122] to several organic liquids. More recently, they developed a new generation of "effective" potentials, which received the denomination of OPLS (Optimized Potentials for Liquid Simulations) [123-127], The standard OPLS philosophy can be summarized in the following three points 1) to keep the form of the potentials simply and easy to evaluate, 2) to include as few new parameters as possible, 3) to produce structural and thermodynamic properties in reasonable accord with experiment. 

OPLS (Optimized Potentials for Liquid Simulations) 46 Optimization 239 Orbital contraction 81 Orbital energy 116 Orbital exponent 77, 157 Orientation polarization 258 Oscillator strength 195 Outer sphere 216 Overlap integral 78, 103, 162 Overlap matrix 103, 143... 

Jorgensen, W. L, and Tirado-Rives, J. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin./. Am. Chem Soc., 110,1657-1666, doi 10.1021/ja00214a001 [1988]. 

Pseudo atoms on different chains and those on the same chain interact with each other via a cut-and-shift Lennard-Jones potential. Lorenz et al. [82] modeled adhesion contact and friction for perfluorinated alkylsilane SAMs. The OPLS (optimized potential for liquid simulations) all-atom force-field parameters were used. The total potential energy for the system, is represented as a sum of nonbond interactions as well as energy contributions due to the distortion of bonds... 

AMBER = assisted model building with energy refinement force field CHARMM = chemistry at Harvard macromolecu-lar mechanics force field MP4SDQ = Mpller-Plesset fourth-order perturbation theory with corrections for single, double, and quadruple excitations OPLS = optimized potentials for liquid simulation force field TZP = triple-zeta -f polarization. 

The OPLS (optimized potentials for liquid simulations) is a force field developed by Jorgensen and co-workers for simulations of pure liquids, solutions of small organic molecules, peptides, and proteins (see OPLS Force Fields). Recently, the OPLS parametrization has been also extended to simulate the nucleic acid bases solvation effects and has been... 

OPLS Optimized potentials for liquid simulations. Optimized for proteins and various liquids. (Ref. 19) Depends on system but generally good. 

OPLS (optimized potentials for liquid simulation) a molecular mechanics force field... 

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