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Quantum Mechanics Epik
  1. Workflow
    Conformational Search and Quantum Mechanics Refinement
    Quantum Mechanics MacroModel Jaguar
    Conformers generated with MacroModel are refined with Jaguar. They are then compared in terms of geometry and Boltzmann populatio…
    schroedinger > Workflow_examples > Quantum Mechanics > Conformational search > QM Conformational search 1
    0
    schroedinger
  2. Workflow
    Conformational Search and QM Refinement
    Quantum Mechanics MacroModel Jaguar
    Conformers generated with MacroModel are refined with Jaguar. They are then compared in terms of geometry and Boltzmann populatio…
    schroedinger > Workflow_examples > Quantum Mechanics > Conformational search > QM Conformational search 1-3
    0
    schroedinger
  3. Workflow
    Conformational Search and QM Refinement
    Quantum Mechanics MacroModel Jaguar
    Conformers generated with MacroModel are refined with Jaguar. They are then compared in terms of geometry and Boltzmann populatio…
    schroedinger > Workflow_examples > Quantum Mechanics > Conformational search > QM Conformational search 1-2
    0
    schroedinger
  4. Workflow
    QM Conformer & Tautomer Predictor
    Jaguar Macromodel Epik
    Generate the lowest energy tautomers or conformers (or both) for a set of structures, with optional protonation or deprotonation.…
    schroedinger > Workflow_examples > Quantum Mechanics > Conformer et tautomer prediction > Tautomer prediction
    0
    schroedinger