DPDConservative

class hoomd.md.pair.DPDConservative(nlist, default_r_cut=None)

Bases: Pair

DPD Conservative pair force.

Parameters:

DPDConservative computes the conservative part of the DPD pair force on every particle in the simulation state with:

\[U(r) = A \cdot \left( r_{\mathrm{cut}} - r \right) - \frac{1}{2} \cdot \frac{A}{r_{\mathrm{cut}}} \cdot \left(r_{\mathrm{cut}}^2 - r^2 \right).\]

DPDConservative does not implement any energy shift / smoothing modes due to the function of the force.

Example:

nl = nlist.Cell()
dpdc = pair.DPDConservative(nlist=nl, default_r_cut=3.0)
dpdc.params[("A", "A")] = dict(A=1.0)
dpdc.params[("A", "B")] = dict(A=2.0, r_cut=1.0)
dpdc.params[(["A", "B"], ["C", "D"])] = dict(A=3.0)

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 inherited from Pair:

nlist

Neighbor list used to compute the pair force. Read more...

mode

Energy smoothing/cutoff mode. Read more...

r_cut

Cuttoff radius beyond which the energy and force are 0. Read more...

r_on

Radius at which the XPLOR smoothing function starts. Read more...

compute_energy()

Compute the energy between two sets of particles. Read more...

Members defined in DPDConservative:

params

The potential parameters. The dictionary has the following keys:

  • A (float, required) - \(A\) \([\mathrm{force}]\)

Type: TypeParameter [tuple [particle_type, particle_type], dict]