IMLCV.examples.example_systems

IMLCV.examples.example_systems#

Attributes#

DATA_ROOT

Functions#

alanine_dipeptide_openmm([cv, bias])

alanine_dipeptide_refs()

CsPbI3_MACE([unit_cells])

CsPbI3_MACE_lattice([unit_cells])

CsPbI3_refs(x, y, z[, input_atoms])

_ener_3d_muller_brown(cvs, *_)

_3d_muller_brown_cvs(sp, _nl, shmap, shmap_kwargs)

f_3d_Muller_Brown(sp, _)

toy_1d()

_toy_periodic_cvs(sp, _nl, shmap, shmap_kwargs)

f_toy_periodic(sp, nl, _nl0)

toy_periodic_phase_trans()

Module Contents#

IMLCV.examples.example_systems.DATA_ROOT#
IMLCV.examples.example_systems.alanine_dipeptide_openmm(cv: str | None = 'backbone_dihedrals', bias: IMLCV.base.bias.Bias | None = None)#
IMLCV.examples.example_systems.alanine_dipeptide_refs()#
IMLCV.examples.example_systems.CsPbI3_MACE(unit_cells=[2])#
IMLCV.examples.example_systems.CsPbI3_MACE_lattice(unit_cells=[2])#
IMLCV.examples.example_systems.CsPbI3_refs(x, y, z, input_atoms=None)#
IMLCV.examples.example_systems._ener_3d_muller_brown(cvs, *_)#
IMLCV.examples.example_systems._3d_muller_brown_cvs(sp: IMLCV.base.CV.SystemParams, _nl, shmap, shmap_kwargs)#
IMLCV.examples.example_systems.f_3d_Muller_Brown(sp: IMLCV.base.CV.SystemParams, _)#
IMLCV.examples.example_systems.toy_1d()#
IMLCV.examples.example_systems._toy_periodic_cvs(sp: IMLCV.base.CV.SystemParams, _nl, shmap, shmap_kwargs)#
IMLCV.examples.example_systems.f_toy_periodic(sp: IMLCV.base.CV.SystemParams, nl: IMLCV.base.CV.NeighbourList, _nl0: IMLCV.base.CV.NeighbourList)#
IMLCV.examples.example_systems.toy_periodic_phase_trans()#
Contents