Developers.Variables.Main

Variables used in MolDynSim

• simulation: General information about simulation setup

• initial: Initial geometries for optimization

• molecule: General information about molecular species

• intra: Intramolecular potentials/force fields

• inter: Intermolecular potentials/force fields

• scan_1D: One-dimensional scans of potentials/force fields

• optimize: Geometry optimization

• vibrations: Normal modes of molecular vibrations

• dynamics: Molecular dynamics or Monte Carlo simulations

General philosophy

• Use few (but highly structured!) variables

• Use variables globally to avoid troubles (loss of efficiency?!) in passing arguments from/to functions