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Jaguar
Quantum Mechanics
LigPrep MacroModel Parameter Flow Variables Quick Form Nodes Semi-empirical PKa
  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
    Quantum Mechanical properties
    Quantum Mechanics LigPrep Jaguar
    +3
    Calculate molecular orbitals and vibrational frequencies. [Requires: Ligprep, Jaguar] [Keywords: quantum mechanics, semi-empirica…
    schroedinger > Workflow_examples > Quantum Mechanics > QM properties > QM properties
    0
    schroedinger
  3. Workflow
    ESP charges
    Quantum Mechanics LigPrep Jaguar
    Run a semi-empirical and a Jaguar optimization job. Display the ligand ESP charges in Maestro. [Requires: LigPrep, Jaguar]
    schroedinger > Workflow_examples > Quantum Mechanics > ESP charges > ESP 1
    0
    schroedinger
  4. 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
  5. 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
  6. Workflow
    Jaguar pKa
    Quantum Mechanics LigPrep Jaguar
    +2
    Evaluate the pKa of specified atoms using Jaguar. [Requires: Ligprep, Jaguar] [Keywords: Quantum mechanics, pKa, parameter flow v…
    schroedinger > Workflow_examples > Quantum Mechanics > Jaguar pKa > Jaguar pKa
    0
    schroedinger
  7. Workflow
    ESP charges
    Quantum Mechanics LigPrep Jaguar
    Run a semi-empirical and a Jaguar optimization job. Display the ligand ESP charges in Maestro. [Requires: LigPrep, Jaguar]
    schroedinger > Workflow_examples > Quantum Mechanics > ESP charges > ESP 1-2
    0
    schroedinger