peleffy.solvent.OBC1¶

class peleffy.solvent.OBC1(topologies)[source]¶

Implementation of the OBC1 solvent.

__init__(topologies)[source]¶

Initializes an OBC1 object.

Parameters

topologies (a Topology object or list[Topology object]) – The molecular topology representation to write as a Impact template

to_dict()¶

Returns this OpenFFCompatibleSolvent object as a dictionary.

Returns

data – A dictionary containing the data of this SolventWrapper object

Return type

dict

to_file(path)¶

Writes this OpenFFCompatibleSolvent object to a file.

Parameters

path (str) – Path to save the output file to

Attributes

`name`	The name of the solvent.
`radii`	A list of the dicts of radii of the parameterized molecules.
`scales`	A list of the dicts of scales of the parameterized molecules.
`solute_dielectric`	The solute dielectric value of this solvent object.
`solvent_dielectric`	The solvent dielectric value of this solvent object.
`solvent_radius`	The solvent radius value of this solvent object.
`surface_area_penalty`	The surface area penalty value of this solvent object.
`topologies`	The peleffy’s Topology.