Availability of command line Psi4 scripts

Hi All,

I’ll like to share with you the availability of the following command line Psi4 scripts:

o Psi4CalculateEnergy.py
o Psi4CalculateInteractionEnergy.py
o Psi4CalculatePartialCharges.py
o Psi4CalculateProperties.py
o Psi4GenerateConformers.py
o Psi4GenerateConstrainedConformers.py
o Psi4PerformConstrainedMinimization.py
o Psi4PerformMinimization.py
o Psi4PerformTorsionScan.py
o Psi4VisualizeDualDescriptors.py
o Psi4VisualizeElectrostaticPotential.py
o Psi4VisualizeFrontierOrbitals.py

These scripts rely on the presence of Psi4 and RDKit in your environment. Please visit MayaChemTools for further details.

Your feedback is welcome.


Thanks for posting – it’s good to know these are out there. Nicely documented. Did you have a target audience in mind for these workflows or a request from someone?

Thanks Lori. No, I didn’t get any explicit requests for these workflows. I’ve developed these scripts to support a variety of computational drug discovery needs I’ve come across over the years. The targeted audience is the scientists providing computational support for drug discovery projects.

On a different note, I’ll like to thank you and your colleagues for your work on Psi4 and making it available to the community.

Let me know of any further questions.