Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS.
نویسندگان
چکیده
منابع مشابه
Computing the free energy of molecular solids by the Einstein molecule approach: ices XIII and XIV, hard-dumbbells and a patchy model of proteins.
The recently proposed Einstein molecule approach is extended to compute the free energy of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and Ladd [J. Chem. Phys. 81, 3188 (1984)]. In order to show its applicability, we have computed the free energy of a hard-dumbbell solid, of two recently discovered solid phases of water, namely, ice XIII and ice XIV, whe...
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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 137 14 شماره
صفحات -
تاریخ انتشار 2012