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Schrodinger

About

Schrodinger provides a suite of molecular modeling programs. Simmate's schrodinger app currently wraps Jaguar's pKa pipeline to calculate micro-pKa values of a molecule (pka.schrodinger.jaguar-pka).

Warning

A license is required to use the Schrodinger software.

Installation

  1. Add schrodinger to the list of installed Simmate apps with: 

    simmate config add schrodinger

  2. Install Jaguar and make sure the jaguar command is in your path.