pymatgen.io.lammps.force_field module

class ForceField(atoms, bonds, angles, dihedrals=None, imdihedrals=None, pairs=None)

Bases: monty.json.MSONable

Stores force field information.

Parameters:

• atoms (Dict) – store atomic mass for each atom name. { “custom atom name”: atom name, … }
• bonds (Dict) – store the bond distance and spring constant for each bond. { (“atom name1”, “atom name2”): [spring const, distance], … }
• angles (Dict) – store the bond angle and spring constant. { (“atom name1”, “atom name2”, “atom name3”): [spring const, angle], … }
• dihedrals (Dict) – store dihedral paramters. { (“atom name1”, “atom name2”, “atom name3”, “atom name4”): [val1, val2, …], … }
• imdihedrals (Dict) – store improper dihedral information. Similar to dihedrals.
• pairs (Dict) – store pair coefficient info. { (“atom name1”, “atom name2”): [val1, val2, ..], … }

as_dict()

classmethod from_dict(d)

static from_file(filename)

Read in forcefield parameters from yaml file and return Forcefield object. Basically read in atom name mappings(key=’Atoms’), bond coefficients(key=’Bond Coeffs’), angle coefficients(key=’Angle Coeffs’), pair coefficients(key=’Pair Coeffs’), dihedral coefficients(key=’Dihedral Coeffs’) and the improper dihedral coefficients(key=’Improper Coeffs’).

Parameters:filename (string) – Returns:ForceField object