A lite python code to fit RESP charges from Gaussian output. A harmonic restraint is used. The restraint strength and restraint center are tunnable. The user can also restrict lists of atoms to have identical charges.
Input:
- ESP_grid.txt should contain the grid positions.
- ESP.txt should contain the electrostatic potential on each grid position.
Output:
- ESP partial charges
- RESP partial charges
See example for more detail.