polymerist.mdtools.openmmtools.evaluation

For extracting properties from OpenMM Contexts (e.g. positions, energies, etc)

Attributes

eval_openmm_energies
eval_openmm_energies_separated

Functions

get_context_positions(→ openmm.unit.Quantity)	Extract coordinates from the current state of a simulation
get_openmm_energies(→ dict[str, openmm.unit.Quantity])	Evaluate energies of an OpenMM Context
get_openmm_energies_separated(→ dict[str, ...)	Evaluate energies of an OpenMM Context

Module Contents

polymerist.mdtools.openmmtools.evaluation.get_context_positions(context: openmm.Context) → openmm.unit.Quantity

Extract coordinates from the current state of a simulation

polymerist.mdtools.openmmtools.evaluation.get_openmm_energies(context: openmm.Context, preferred_unit: openmm.unit.Unit | None = None, force_group_names: dict[int, str] | None = None) → dict[str, openmm.unit.Quantity]

Evaluate energies of an OpenMM Context

Returns dict, keyed by contribution name, containing the total kinetic and potential energies, as well as the individual potential energies contributed by each distinct force group

polymerist.mdtools.openmmtools.evaluation.eval_openmm_energies

polymerist.mdtools.openmmtools.evaluation.get_openmm_energies_separated(context: openmm.Context, preferred_unit: openmm.unit.Unit | None = None) → dict[str, openmm.unit.Quantity]

Evaluate energies of an OpenMM Context Enforces separation of each Force’s contribution to the energy (i.e. by imposing unique force groups)

Returns dict, keyed by contribution name, containing the total kinetic and potential energies, as well as the individual potential energies contributed by each distinct force group

polymerist.mdtools.openmmtools.evaluation.eval_openmm_energies_separated