meld.system.state¶
- class meld.system.state.SystemState(positions, velocities, alpha, energy)[source]¶
Class to hold the state of a system.
Parameters: - positions – coordinates of structure, numpy.array(n_atoms, 3)
- velocities – velocities for structure, same as coords
- alpha – alpha value, within [0, 1]
- energy – total potential energy, including restraints