hoomd.md
Details
Molecular Dynamics.
Perform Molecular Dynamics simulations with HOOMD-blue.
- class hoomd.md.Integrator(dt, integrate_rotational_dof=False, forces=None, constraints=None, methods=None, rigid=None)
Enables a variety of standard integration methods.
- Parameters
dt (float) – Integrator time step size \([\mathrm{time}]\).
methods (Sequence[hoomd.md.methods.Method]) – Sequence of integration methods. Each integration method can be applied to only a specific subset of particles. The intersection of the subsets must be null. The default value of
None
initializes an empty list.forces (Sequence[hoomd.md.force.Force]) – Sequence of forces applied to the particles in the system. All the forces are summed together. The default value of
None
initializes an empty list.integrate_rotational_dof (bool) – When True, integrate rotational degrees of freedom.
constraints (Sequence[hoomd.md.constrain.Constraint]) – Sequence of constraint forces applied to the particles in the system. The default value of
None
initializes an empty list. Rigid body objects (i.e.hoomd.md.constrain.Rigid
) are not allowed in the list.rigid (hoomd.md.constrain.Rigid) – A rigid bodies object defining the rigid bodies in the simulation.
Classes of the following modules can be used as elements in
methods
:The classes of following modules can be used as elements in
forces
The classes of the following module can be used as elements in
constraints
Examples:
nlist = hoomd.md.nlist.Cell() lj = hoomd.md.pair.LJ(nlist=nlist) lj.params.default = dict(epsilon=1.0, sigma=1.0) lj.r_cut[('A', 'A')] = 2**(1/6) nve = hoomd.md.methods.NVE(filter=hoomd.filter.All()) integrator = hoomd.md.Integrator(dt=0.001, methods=[nve], forces=[lj]) sim.operations.integrator = integrator
- methods
List of integration methods. Each integration method can be applied to only a specific subset of particles.
- Type
- forces
List of forces applied to the particles in the system. All the forces are summed together.
- Type
- constraints
List of constraint forces applied to the particles in the system.
- rigid
The rigid body definition for the simulation associated with the integrator.
- __setattr__(attr, value)
Hande group DOF update when setting integrate_rotational_dof.
Modules