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Several sets of OPLS parameters have been published. There is OPLS-ua (united atom), which includes hydrogen atoms next to carbon implicitly in the carbon parameters, and can be used to save simulation time. OPLS-aa (all atom) includes every atom explicitly.
OPLS-AA, MMFF, GBSA solvent model, conformational sampling, minimizing, MD. Includes the Maestro GUI which provides visualizing, molecule building, calculation setup, job launch and monitoring, project-level organizing of results, access to a suite of other modelling programs.
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Accurate interatomic potentials are essential to analyze assemblies of atoms, molecules, and nanostructures up to the small microscale. IFF is used in molecular dynamics simulations of nanomaterials and biological interfaces. Structures up to ten thousands of atoms can be analyzed on a workstation, and up to a billion atoms using supercomputing.
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