Free energy calculations for molecular solids using GROMACS

JL Aragones and EG Noya and C Valeriani and C Vega, JOURNAL OF CHEMICAL PHYSICS, 139, 034104 (2013).

DOI: 10.1063/1.4812362

In this work, we describe a procedure to evaluate the free energy of molecular solids with the GROMACS molecular dynamics package. The free energy is calculated using the Einstein molecule method that can be regarded as a small modification of the Einstein crystal method. Here, the position and orientation of the molecules is fixed by using an Einstein field that binds with harmonic springs at least three non- collinear atoms (or points of the molecule) to their reference positions. The validity of the Einstein field is tested by performing free-energy calculations of methanol, water (ice), and patchy colloids molecular solids. The free energies calculated with GROMACS show a very good agreement with those obtained using Monte Carlo and with previously published results. (C) 2013 AIP Publishing LLC.

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