[009] Molecular dynamics calculation of free energy

The results of a systematic study of a recently proposed method by Frenkel and Ladd for calculating free energies via molecular dynamics are reported. Internal measures of the error, the effect of varying parameters, and comparison of the relative computational efficiency of the method compared to other methods is considered. In particular, agreement with the quasiharmonic method is shown for temperatures up to 75% of melting.

Recommended citation: J. F. Lutsko, D. Wolf, and S. Yip, "Molecular dynamics calculation of free energy", J. of Chemical Physics, 88, 3525 (1988)