FENEWCA¶

class hoomd.md.mesh.bond.FENEWCA(mesh)¶

Bases: MeshPotential

FENE and WCA bond potential.

FENEWCA computes forces, virials, and energies on all mesh bonds in mesh with the harmonic potential (see hoomd.md.bond.FENEWCA).

Example:

bond_potential = hoomd.md.mesh.bond.FENEWCA(mesh)
bond_potential.params["mesh"] = dict(
    k=10.0, r0=1.0, epsilon=0.8, sigma=1.2, delta=0.0
)

Members inherited from AutotunedObject:

property is_tuning_complete¶: Check if kernel parameter tuning is complete. Read more...

Members inherited from Force:

additional_virial¶: Additional virial tensor term $W_\mathrm{additional}$ . Read more...

energy¶: The potential energy $U$ of the system from this force. 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 MeshPotential:

mesh¶: Mesh data structure used to compute the bond potential. Read more...

Members defined in FENEWCA:

params¶

The parameter of the FENEWCA potential bonds. The mesh type name defaults to “mesh”. The dictionary has the following keys:

k (float, required) - attractive force strength $k$ $[\mathrm{energy} \cdot \mathrm{length}^{-2}]$ .
r0 (float, required) - size parameter $r_0$ $[\mathrm{length}]$ .
epsilon (float, required) - repulsive force strength $\varepsilon$ $[\mathrm{energy}]$ .
sigma (float, required) - repulsive force interaction width $\sigma$ $[\mathrm{length}]$ .
delta (float, required) - radial shift $\Delta$ $[\mathrm{length}]$ .