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Milan Kočí edited this page Jan 10, 2024
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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).