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,
Manish

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.

Thanks,
Manish