EFFECT OF CALCULATION CELL SIZE ON RESULTS OF MOLECULAR DYNAMICS SIMULATION
分子动力学模拟中计算元胞尺寸对计算结果的影响

It is necessary to select a suitable size of calculation cell to study the interface by molecular dynamics method, which should both save the calculation time and reduce the effect of the cell size on the results of simulation. The present study indicated that when the cell contains about 1000 atoms, the simulation results are agreement with the macro-law.