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., Schindler, O., Toušek, D., Horský, V., Berka, K., Koča, J., & Svobodová, R. (2020). Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges. Nucleic Acids Research.