cgexplore.terms.TargetNonbonded

class cgexplore.terms.TargetNonbonded(bead_class, bead_element, sigma, epsilon, force)

Bases: object

Defines a target term to search for in a molecule.

Parameters:

• bead_class (str) – Class of bead - usually the first letter of bead type.

• bead_element (str) – Element of atom.

• sigma (Quantity) – sigma quantity to be implemented in a forcefield.

• epsilons – epsilon quantity to be implemented in a forcefield.

• force (str) – Which nonbonded force to use in this term.

• epsilon (Quantity)

Methods

human_readable	Return human-readable definition of this target term.
vector	Return vector defining this target term.
vector_key	Return key for vector defining this target term.

Attributes

bead_class
bead_element
sigma
epsilon
force

human_readable()

Return human-readable definition of this target term.

Return type:

str

vector()

Return vector defining this target term.

Return type:

tuple[float, float]

vector_key()

Return key for vector defining this target term.

Return type:

str

bead_class: str

bead_element: str

epsilon: Quantity

force: str

sigma: Quantity