AtomicSystem.guess_connections

AtomicSystem.guess_connections(guess_angles=True, guess_dihedrals=True, guess_impropers=True)

Guess angles, dihedrals and/or impropers directly from existing bonds.

Parameters:

guess_anglesbool, default=True

If True, guess angles.

guess_dihedralsbool, default=True

If True, guess dihedrals.

guess_impropersbool, default=True

If True, guess impropers.

Returns:

AtomicSystem

The updated system.