cgexplore.terms.TargetNonbondedRange

class cgexplore.terms.TargetNonbondedRange(bead_class, bead_element, sigmas, epsilons, force)[source]

Bases: object

Defines a target term and ranges in parameters to search for.

Parameters:

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

  • bead_element (str) – Element of atom.

  • sigmas (Sequence[Quantity]) – Each sigma quantity to be implemented in a forcefield library.

  • epsilons (Sequence[Quantity]) – Each epsilon quantity to be implemented in a forcefield library.

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

Methods

yield_nonbondeds

Find interactions matching target.

Attributes

bead_class

bead_element

sigmas

epsilons

force

yield_nonbondeds()[source]

Find interactions matching target.

Return type:

Iterable[TargetNonbonded]

bead_class: str
bead_element: str
epsilons: Sequence[Quantity]
force: str
sigmas: Sequence[Quantity]