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: $\tau = -\frac{\partial U}{\partial \phi}$.

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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...

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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...

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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