Atomic Charge Calculator III

Atomic Charge Calculator III (ACC III) is a web application for fast calculation of partial atomic charges.

The computations are carried out by its C++ ChargeFW2, which can also be used as a standalone application. It features 20 empirical methods along with parameters from the literature.

How to cite

If you found Atomic Charge Calculator helpful, please cite:

Raček T., Pilát M., Schindler O., Bučeková G., Tichý D., Berka K., Svobodová R. (2026). Atomic Charge Calculator III: a modern platform for calculating partial atomic charges. Nucleic Acids Research.