schrodinger.trajectory.Torsion module

class schrodinger.trajectory.Torsion.Torsion(a1, a2, a3, a4, cms, lig_atoms, results=None, calc_tors=True)

A class to contain the atom numbers for each torsion

dih = None

get_angles()

get_color()

get_potential()

init_ff(st, atom_list)

This function initializes torsion force field parameters relevant to the ligand. Ligand is defined by a list of atoms.

Parameters:

• st (structure.Structure) – structure object for all molecules
• atom_list (list) – list of ligand atom indices

set_color(col)

set_ligand_from(lfrom)

set_ligand_to(lto)

set_rbpotential(rbp)