Efficient solvation free energy simulations: impact of soft-core potential and a new adaptive λ-spacing method
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DOI: 10.1080/00268976.2017.1292008
Abstract: ABSTRACT The calculation of Gibbs free energy of solvation ΔG is commonly applied to predict the solubility of solutes in different solvents. The transition path between the thermodynamic end states of full and non-existent solute–solvent… read more here.
Keywords: energy; core potential; adaptive spacing; soft core ... See more keywords