ChargeCalculator:FAQ

Why are the charges different? Explain charge definitions, QM reference data and EEM parameters...

How do I choose the best parameter set? Discussion above plus what to do with charges...

How do I add parameters if they do not exist? Explain structure of the xml file; Explain how to approximate parameters (e.g., based on electronegaitivity) Add procedure, copy/paste.

Can I combine parameter sets if I have a biomacromolecule which binds a drug like molecule? Not really necessary (the parameters for biomolecules seem good enough). Explain how to use chemical elements efficiently.

Can I get good electrostatic potentials? Some papers report such. Also, some charges better than others...

Can I get dipole moments? In general, no. The concept of atomic charges has its limitations. Dipoles and higher order multipoles are known to be poorly approximated by a point charge model. You may try though... maybe to compare the dipoles of derivatives of the same molecule...

Start by having a look at the main terms used by ACC, or return to the Table of contents.