openmmtools.testsystems.LennardJonesFluidTruncated

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

Lennard-Jones fluid with truncated potential (instead of switched).

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 Lennard-Jones fluid with truncated potential.

Parameters are inherited from LennardJonesFluid (except for ‘switch_width’).

Examples

>>> testsystem = LennardJonesFluidTruncated()
>>> [system, positions] = [testsystem.system, testsystem.positions]

Methods

__init__(*args, **kwargs)

Create a Lennard-Jones fluid with truncated potential.

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.