mstk.forcefield.typer.Typer¶
- class mstk.forcefield.typer.Typer¶
Base class for typing engines.
Typing engine assigns atom types for atoms in a molecule or topology by some predefined rules. It is the very first step for force field assignment. It is also the basis of force field development. A well defined typing rule will make the force field development much less painful.
Methods
__init__()type(top_or_mol)Assign types for all atoms in a topology or molecule.