biliresp

Utilities for analyzing electrostatic potential (ESP) outputs. The project includes a RESP parser for Terachem, a linear-ESP (raw, unrestrained) charge constraint optimization solver, examples for validating dipoles, and a mass-weighted center-of-mass calculator that can operate on RESP or xyz geometries.

Use the navigation to find quick-start installation instructions and focused walkthroughs for the two shipped command-line entry points:

• Fitting charges with the linear ESP solver.
• Cross-validating dipoles between RESP and fitted charges (and reconciling centers of mass) using the helper in scripts/print_dipoles.py or the reference implementation in tests/test_dipole.py.