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. Please see RESP for more details on RESP fitting and the pre-configured classes (Pre-configured classes).

Getting involved

If you have a problem or feature request, please let us know at the Issue Tracker on GitHub. If you have any questions or comments, visit us on our Discussions board.

Pull requests and other contributions are also very welcomed. Please see Contributing for more tips.


PsiRESP is licensed under the GNU Lesser General Public License (LGPL).

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