Published November 10, 2023 | Version v3
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SEAMM Tutorial 3: Variables in Flowcharts

Creators

  • 1. The Molecular Sciences Software Institute (MolSSI)

Description

In this tutorial you will extend the flowchart from Tutorial 1 to accept a variable for the SMILES of the molecule. It then creates the structure and optimizes the structure using DFTB+ and the DFTB/3ob model. Topics Covered 1. Dragging steps in a flowchart. 2. Removing and adding connections. 3. Defining parameters in the ``Parameter`` step. 4. Using a variable. 5. Defining variables when submitting a job.

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Additional details

Funding

U.S. National Science Foundation
S2I2: Impl: The Molecular Sciences Software Institute 2136142