The self-referential method combined with thermodynamic integration

The self-referential method combined with thermodynamic integration.

The self-referential method [M. B. Sweatman, Phys. Rev. E 72, 016711 (2005)] for calculating the free energy of crystalline solids via molecular simulation is combined with thermodynamic integration to produce a technique that is convenient and efficient. Results are presented for the chemical potential of hard sphere and Lennard-Jones face centered cubic crystals that agree well with this prev...

Thermodynamic integration method

The aim of thermodynamic integration is to compute the difference in a thermodynamic property (usually the free energy) of the system between some reference state and the state of interest. To measure the free energy change from initial to final state, thermodynamic parameters characterizing the system are changed infinitely slowly so that at each stage along the path the system is in equilibri...

Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".

We present a method to analyze biased molecular-dynamics and Monte Carlo simulations, also known as umbrella sampling. In the limiting case of a strong bias, this method is equivalent to thermodynamic integration. It employs only quantities with easily controllable equilibration and greatly reduces the statistical errors compared to the standard weighted histogram analysis method. We show the s...

Thermodynamic Integration Based on Molecular Dynamics Simulation Combined with 3D-RISM Theory

Recently, we proposed a combination of molecular dynamics (MD) simulation with the threedimensional reference interaction site model (3D-RISM) theory, i.e. MD/3D-RISM method [1]. We extend this combination method to a thermodynamic integration method to calculate the free energy differences between different states in solution. Regarding this extension, we develop two computational tools: i.e. ...

Transformations between Self-Referential Sets