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Quantum Mechanics
Parameter Flow Variables
Quick Form Nodes Semi-empirical PKa
  1. 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
  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