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. Author manuscript; available in PMC: 2007 Sep 28.
Published in final edited form as: J Chem Phys. 2006 May 28;124(20):204108. doi: 10.1063/1.2199529

Fig. 3.

Fig. 3

Free energy bounds as a function of computational time for liquid argon: comparison of HSMD-FV and HSMC-EV. The HSMC(MD) run length on the horizontal axis is given in CPU hours of computational time (AMD 2400) per reconstructed configuration. Shown for both methods are the free energy lower bound FA, and the upper bound, which is the average of FB and FGB. The diamonds represent the results for HSMD-FV, while the triangles correspond to HSMC-EV. Free energies are given as Ac/εN, where Ac is the configurational free energy defined in Eq. (20), ε is the standard Lennard-Jones energy parameter, and N is the number of atoms.