Welcome to PsiRESP’s documentation!

PsiRESP is a package for calculating atomic partial charges from restrained and unrestrained electrostatic potential fits using Psi4. It is highly flexible, configurable, easy to use, and totally written in Python. It supports fitting to multiple orientations and conformers, as well as both intra-molecular and inter-molecular charge constraints for multi-molecule fits. As fitting to multiple conformers and orientations is recommended for best results, PsiRESP furthermore has methods for automated conformer generation using RDKit, and automated orientation generation around heavy atoms.

For ease of use, PsiRESP offers pre-configured classes that correspond with existing popular tools such as the RESP ESP Charge Derive (R.E.D.) tools and the Automated Topology Builder.

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