Hi all,
I am modelling a molecular crystals using amber gaff. While I minimizing using a unit cell containing 152 atoms, it gave me positive potential enery (somewhere near 1200 with units real). However, when I constructed the supercell 5X5X5 using replicate command and perform minimization, it ended up negative potential energy, which is in stable state.
Is this a normal phenomena? Like finite size effect?
min