biotite.interface.openmm

This subpackage provides an interface to the OpenMM molecular simulation toolkit. It allows conversion between AtomArray/AtomArrayStack and structure-related objects from OpenMM.

Content

from_context	Parse the coordinates and box of the current state of an openmm.openmm.Context into an AtomArray.
from_state	Parse the coordinates and box of the given openmm.openmm.State into an AtomArray.
from_states	Parse the coordinates and box vectors of multiple openmm.openmm.State objects into an AtomArrayStack.
from_topology	Create a AtomArray from a openmm.app.topology.Topology.
require_package	Check if the given package is installed and raise an exception if not.
to_system	Create a openmm.openmm.System from an AtomArray or AtomArrayStack.
to_topology	Create a openmm.app.topology.Topology from an AtomArray or AtomArrayStack.