Box length search algorithm for molecular simulation of systems containing periodic structures

A box length search algorithm was developed that converges to the box lengths for constant-volume molecular simulation of periodic structures. The algorithm enables to find the box lengths that equalize the pressure in each direction while maintaining constant total volume. A Monte Carlo algorithm that explores NVT phase space was also developed. The algorithms were compared using block copolymer lamellar structure and it was verified that the box length search algorithms converges to the box length with the lowest free energy. It was also found that the box length search algorithm converges more quickly to the optimal box length than the Monte Carlo algorithms.