Package edu.
Types
Collects all the information from a conformation space, combines it with forcefield parameters, and emits a TOML file that describes the parameterized conformation space to Osprey in a totally unambiguous way.
Establishes an authritative order for all the positions and conformations in the space. Ignores any design positions that have no position conformation space.
A convenient place to store molecule forcefield parameterizations for an indexed conformation space
A place to store all the atoms of the wild-type molecules in a conf space, where each atom is unambiguously assigned to either the static region or a design position.
When the GUI is listening in on the compiler progress, we end up trying to render the molecule while it's being modified by the compiler.
Net charges for a single molecule and its conformations.
A place to store net charges for molecules and their conformations. Net charges are needed by Antechamber/Sqm to compute partial charges for atoms.