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