peleffy.forcefield.OPLS2005ForceField

class peleffy.forcefield.OPLS2005ForceField

It defines an OPLS2005 force field.

__init__()

It initializes the OPLS2005 force field class.

Examples

Load a molecule and generate its parameters with the OPLS2005 force field

>>> from peleffy.topology import Molecule

>>> molecule = Molecule('molecule.pdb')

>>> from peleffy.forcefield import OPLS2005ForceField

>>> opls2005 = OPLS2005ForceField()
>>> parameters = opls2005.parameterize(molecule)

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.