Table 2 Information about freely available software tools enabling EEM charge calculation
From: High-quality and universal empirical atomic charges for chemoinformatics applications
Software | EEM parameters used by a software |
|---|---|
OpenBabel [61] | It contains the embedded EEM parameter set Bult2002_mpa, which was parameterized for B3LYP/6-31G*/MPA charges. It does not allow any other EEM parameter set to be used |
Balloon [23] | It contains an embedded EEM parameter set published by Puranen et al. [62], which was calculated by fitting to the MEP field. Balloon’s developers claim that the EEM charges calculated via Balloon should be comparable to B3LYP/cc-pVTZ/MPA. It does not allow any other EEM parameter set to be used |
EEM SOLVER [63] | It allows the use of any input EEM parameter sets provided by the user. It does not contain any embedded EEM parameter sets |