compartcharge
compartcharge is a term that can refer to several related concepts within computational physics and chemistry, particularly concerning the analysis of molecular properties. At its core, it describes the process of assigning partial electric charges to individual atoms within a molecule. This assignment is crucial for understanding molecular behavior, as it helps to approximate the distribution of electron density.
Different methods exist for calculating compartment charges, each with its own theoretical underpinnings and resulting accuracy.
The calculated compartment charges are then used in a variety of applications. They are vital for building