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Quantum Mechanics Parameter Flow Variables LiveDesign Quick Form Nodes Schrodinger Semi-empirical PKa
  1. Workflow
    ESP surface
    LiveDesign LigPrep Jaguar
    +1
    Runs a semiempirical calculation to optimize the ligand geometry and generates the ESP surface. [32678] 21.2.0
    schroedinger > LiveDesign_models > ADME and molecular properties > ESP surface
    0
    schroedinger
  2. 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
  3. 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
  4. 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
  5. 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