Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

@article{Jorgensen1996DevelopmentAT,
  title={Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids},
  author={W. L. Jorgensen and D. S. Maxwell and J. Tirado-Rives},
  journal={Journal of the American Chemical Society},
  year={1996},
  volume={118},
  pages={11225-11236}
}
The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while the bond stretching and angle bending parameters have been adopted mostly from the AMBER all-atom force field. The torsional parameters were determined by fitting to rotational energy profiles obtained from ab initio molecular orbital calculations at the RHF/6-31G*//RHF/6-31G* level for more than 50… Expand
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