Table

class hoomd.md.dihedral.Table(width)

Bases: Dihedral

Tabulated dihedral force.

Parameters:

width (int) – Number of points in the table.

Table computes computes forces, virials, and energies on all dihedrals in the simulation given the user defined tables \(U\) and \(\tau\).

The torque \(\tau\) is:

\[\tau(\phi) = \tau_\mathrm{table}(\phi)\]

and the potential \(U(\phi)\) is:

\[U(\phi) = U_\mathrm{table}(\phi)\]

Provide \(\tau_\mathrm{table}(\phi)\) and \(U_\mathrm{table}(\phi)\) on evenly spaced grid points points in the range \(\phi \in [-\pi,\pi]\). Table linearly interpolates values when \(\phi\) lies between grid points. The torque must be commensurate with the potential: \(\tau = -\frac{\partial U}{\partial \phi}\).

---

Members inherited from AutotunedObject:

property kernel_parameters

Kernel parameters. Read more...

property is_tuning_complete

Check if kernel parameter tuning is complete. Read more...

tune_kernel_parameters()

Start tuning kernel parameters. Read more...

---

Members inherited from Force:

additional_energy

Additional energy term. Read more...

additional_virial

Additional virial tensor term \(W_\mathrm{additional}\). Read more...

cpu_local_force_arrays

Local force arrays on the CPU. Read more...

energies

Energy contribution \(U_i\) from each particle. Read more...

energy

The potential energy \(U\) of the system from this force. Read more...

forces

The force \(\vec{F}_i\) applied to each particle. Read more...

gpu_local_force_arrays

Local force arrays on the GPU. Read more...

torques

The torque \(\vec{\tau}_i\) applied to each particle. Read more...

virials

Virial tensor contribution \(W_i\) from each particle. Read more...

---

Members defined in Table:

params

The potential parameters. The dictionary has the following keys:

• U ((width,) numpy.ndarray of float, required) - the tabulated energy values \([\mathrm{energy}]\). Must have a size equal to width.

• tau ((width,) numpy.ndarray of float, required) - the tabulated torque values \([\mathrm{force} \cdot \mathrm{length}]\). Must have a size equal to width.

Type:

TypeParameter [dihedral type, dict]

width

Number of points in the table.

Type:

int