MC Pair potential evaluators

Overview

plugin_muMC.pair.lj_mc

Sets up energy calculations for Monte-Carlo exchanges that use LJ forces.

plugin_muMC.pair.charge_mc

Sets up a truncated coulomb interaction for MC alchemical transformations of charges

plugin_muMC.pair.TruncatedCoulomb

Sets up a truncated coulomb interaction as used by MARTINI force-field

Details

class plugin_muMC.pair.TruncatedCoulomb(r_cut, nlist, name)

Bases: plugin_muMC.pair.pair

Sets up a truncated coulomb interaction as used by MARTINI force-field

Parameters

  • r_cut (float) – cutoff distance for truncated forces

  • nlist (py:mod:hoomd.nlist) – neighbour list to use

  • name (str) – name of this force

class plugin_muMC.pair.charge_mc(r_cut, nlist, name=None)

Bases: plugin_muMC.pair.pair

Sets up a truncated coulomb interaction for MC alchemical transformations of charges

Parameters

  • r_cut (float) – cutoff distance for truncated forces

  • nlist (py:mod:hoomd.nlist) – neighbour list to use

  • name (str) – name of this force

class plugin_muMC.pair.ghost_dpdlj(r_cut, nlist, kT, seed, name=None)

Bases: plugin_muMC.pair.pair

Dissipative Particle Dynamics with a LJ conservative force

This is a variant of the base HOOMD DPDLJ class that also applies DPD friction forces even when conservative forces are zero for a given pair.

set_params(kT=None, mode=None)

Changes parameters.

Parameters

  • T (hoomd.variant or float) – Temperature (if set) (in energy units)

  • mode (str) – energy shift/smoothing mode (default noshift).

Examples:

dpdlj.set_params(kT=variant.linear_interp(points = [(0, 1.0), (1e5, 2.0)]))
dpdlj.set_params(kT=2.0, mode="shift")
class plugin_muMC.pair.lj_mc(r_cut, nlist, name=None, override=0)

Bases: plugin_muMC.pair.pair

Sets up energy calculations for Monte-Carlo exchanges that use LJ forces.

For each potential alchemical transformations, one of these forces needs to be created (and disabled) and passed to the semi-grand canonical updater

Parameters

  • r_cut (float) – cutoff distance for the LJ force

  • nlist (py:mod:hoomd.nlist) – neighbour list to use

  • name (str) – name of this force

  • override (str) – beadtype used for LJ alchemical transformations