openmmtools.testsystems.FlexiblePMEWaterBox

class openmmtools.testsystems.FlexiblePMEWaterBox(*args, **kwargs)[source]

Flexible water box using PME electrostatics and tight PME error tolerance.

Attributes:
analytical_properties

A list of available analytical properties, accessible via ‘get_propertyname(thermodynamic_state)’ calls.

mdtraj_topology

The mdtraj.Topology object corresponding to the test system (read-only).

name

The name of the test system.

positions

The openmm.unit.Quantity object containing the particle positions, with units compatible with openmm.unit.nanometers.

system

The openmm.System object corresponding to the test system.

topology

The openmm.app.Topology object corresponding to the test system.

Methods

reduced_potential_expectation(...)

Calculate the expected potential energy in state_sampled_from, divided by kB * T in state_evaluated_in.

serialize()

Return the System and positions in serialized XML form.

__init__(*args, **kwargs)[source]

Create a flexible water box using PME electrostatics and tight PME error tolerance.

Parameters are inherited from WaterBox (except for constrained or nonbondedMethod).

Examples

Create a default flexible waterbox.

>>> waterbox = FlexiblePMEWaterBox()
>>> [system, positions] = [waterbox.system, waterbox.positions]

Methods

__init__(*args, **kwargs)

Create a flexible water box using PME electrostatics and tight PME error tolerance.

reduced_potential_expectation(...)

Calculate the expected potential energy in state_sampled_from, divided by kB * T in state_evaluated_in.

serialize()

Return the System and positions in serialized XML form.

Attributes

analytical_properties

A list of available analytical properties, accessible via 'get_propertyname(thermodynamic_state)' calls.

mdtraj_topology

The mdtraj.Topology object corresponding to the test system (read-only).

name

The name of the test system.

positions

The openmm.unit.Quantity object containing the particle positions, with units compatible with openmm.unit.nanometers.

system

The openmm.System object corresponding to the test system.

topology

The openmm.app.Topology object corresponding to the test system.