md¶
Details
Molecular Dynamics
Perform Molecular Dynamics simulations with HOOMD-blue.
-
class
hoomd.md.
Integrator
(dt, aniso='auto', forces=None, constraints=None, methods=None)¶ Enables a variety of standard integration methods.
- Parameters
dt (float) – Integrator time step size (in time units).
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.aniso (str or bool) – Whether to integrate rotational degrees of freedom (bool), default ‘auto’ (autodetect if there is anisotropic factor from any defined active or constraint forces).
constraints (Sequence[hoomd.md.constrain.ConstraintForce]) – Sequence of constraint forces applied to the particles in the system. The default value of
None
initializes an empty list.
The following classes can be used as elements in
methods
The classes of following modules can be used as elements in
forces
hoomd.md.charge
hoomd.md.external
hoomd.md.improper
hoomd.md.wall
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
List[hoomd.md.methods._Method]
-
forces
¶ List of forces applied to the particles in the system. All the forces are summed together.
- Type
List[hoomd.md.force.Force]
-
constraints
¶ List of constraint forces applied to the particles in the system.
- Type
Modules