cgexplore.forcefields.ForceFieldLibrary

class cgexplore.forcefields.ForceFieldLibrary(present_beads, vdw_bond_cutoff, prefix)

Bases: object

Define a library of forcefields with varying parameters.

Methods

add_angle_range	Add a range of terms to library.
add_bond_range	Add a range of terms to library.
add_nonbonded_range	Add a range of terms to library.
add_torsion_range	Add a range of terms to library.
yield_forcefields	Yield the forcefields in the library.

Parameters:

• present_beads (Sequence[CgBead])

• vdw_bond_cutoff (int)

• prefix (str)

add_angle_range(angle_range)

Add a range of terms to library.

Parameters:

angle_range (TargetAngleRange | TargetCosineAngleRange | PyramidAngleRange)

Return type:

None

add_bond_range(bond_range)

Add a range of terms to library.

Parameters:

bond_range (TargetBondRange)

Return type:

None

add_nonbonded_range(nonbonded_range)

Add a range of terms to library.

Parameters:

nonbonded_range (TargetNonbondedRange)

Return type:

None

add_torsion_range(torsion_range)

Add a range of terms to library.

Parameters:

torsion_range (TargetTorsionRange)

Return type:

None

yield_forcefields()

Yield the forcefields in the library.

Return type:

Iterable[ForceField]