Free Energy of Formation of Small Clusters Using the Bar Method and Md Simulations
Accurate free energy difference calculations based on molecular dynamics (MD) simulations are still a computational challenge. In this study, the free energy differences between successive cluster sizes of SPC/E-water are calculated using the Bennett acceptance ratio (BAR) method at three temperatures, T = 220K, 240K, and 260K. The simulation results show that the free energy differences of the small clusters scale nicely with the inverse of Tc/T-1, using the appropriate critical temperature, Tc, of SPC/E-water of 625 K.
A. A. Obeidat et al., "Free Energy of Formation of Small Clusters Using the Bar Method and Md Simulations," AIP Conference Proceedings, vol. 1527, pp. 35-38, American Institute of Physics (AIP), Jun 2013.
The definitive version is available at https://doi.org/10.1063/1.4803198
19th International Conference on Nucleation and Atmospheric Aerosols (2013: Jun. 23-28, Fort Collins, CO)
Keywords and Phrases
Bennett Acceptance Ratio; Cluster; Free energy; Molecular Dynamics; Thermodynamic Integration
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Article - Conference proceedings
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01 Jun 2013