Published November 10, 2023
| Version v3
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SEAMM Tutorial 3: Variables in Flowcharts
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.
Files
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Additional details
Funding
- U.S. National Science Foundation
- S2I2: Impl: The Molecular Sciences Software Institute 2136142