Abstract
Accurate free energy difference calculation based on the molecular dynamics (MD) and Monte-Carlo (MC) simulations is still a challenge in many different areas of science. In this paper, the free energy difference of the SPC/E-water and the TIP4P-water between two subsequent systems will be calculated using the thermodynamic integration (TI) and the Bennett acceptance ratio (BAR) methods. We compare the accuracy and efficiency of the two methods by calculating the free energy difference at three different temperatures, namely, T = 220, 240, 260, 280 and 300 K. The simulated results show that the free energy difference of small clusters scale nicely to the inverse of TCT−1, with the corresponding right critical temperature, TC, of SPC/E-water of 625 K and of TIP4P-water of 588 K.
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