Milan's questions - ProkopHapala/FireCore GitHub Wiki

  • The interface class MolWorld_sp3 includes object MMFFsp3_loc ffl (in this object, there is molecular conformation, energies, forces and other important informations about the molecular system).
  • How are Atoms::atypes selected? I had 2 systems with C and in both it had different atypes[i] (7 and 23).