peleffy.forcefield.OpenForceField¶

class peleffy.forcefield.OpenForceField(forcefield_name)[source]¶

It defines an OpenFF force field.

__init__(forcefield_name)¶
It initializes the base force field class.

Parameters

forcefield_name (str) – The name of the forcefield

Examples

Load a molecule and generate its parameters with an OpenFF force field
>>> from peleffy.topology import Molecule
>>> molecule = Molecule('molecule.pdb')
>>> from peleffy.forcefield import OpenForceField
>>> openff = OpenForceField('openff_unconstrained-1.2.1.offxml')
>>> parameters = openff.parameterize(molecule)
Load a molecule and generate its parameters with an OpenFF force field and ‘gasteiger’ partial charges
>>> from peleffy.topology import Molecule
>>> molecule = Molecule('molecule.pdb')
>>> from peleffy.forcefield import OpenForceField
>>> openff = OpenForceField('openff_unconstrained-1.2.1.offxml')
>>> parameters = openff.parameterize(molecule,
                                     charge_method='gasteiger')
parameterize(molecule, charge_method=None)¶

It parameterizes the supplied molecule.

Parameters

molecule (a peleffy.topology.Molecule) – The peleffy’s Molecule object to parameterize

charge_method (str) – The name of the charge method to employ

Returns

parameters – The parameter wrapper containing the parameters generated with the current force field

Return type

a peleffy.forcefield.parameters.BaseParameterWrapper object

Attributes

`name`	It returns the name of the force field.
`parameters`	It returns the parameters obtained with the force field.
`type`	It returns the type of the force field.