High-quality and universal empirical atomic charges for chemoinformatics applications

Links

Paper in Journal of Cheminformatics

Corresponding authors

Radka Svobodová, Ph.D. (email)

EEM method and its parameterization

Description of EEM method and its parameterization is covered by this document.

Getting parameters

EEM parameters were calculated for the following QM methods:

• HF/6-311/MPA
• HF/6-311/NPA
• HF/6-311/AIM
• B3LYP/6-311/MPA
• B3LYP/6-311/NPA
• B3LYP/6-311/AIM

All the parameters can be downloaded in one archive parameters.tar.gz.

Using EEM parameters to calculate charges

1. Atomic Charge Calculator II

2. OpenBabel (use --partialcharges {eem2015ba, eem2015bm, eem2015bn, eem2015ha, eem2015hm, eem2015hn})