Avogadro::Calc

The calc classes provide calculations for electrostatics (e.g., atomic partial charges) and force fields (i.e., energy calculators). They are structured similarly to the io classes in that there are modular subclasses which can be registered and accessed through two main classes.

• ChargeManager

  • handles calculation of atomic partial charges, dipole moment, electrostatic potential

• EnergyManager

  • handles calculation of energies, forces and gradients for optimizations