Department of Physics2024-11-0919980021-960610.1063/1.4764372-s2.0-0000253487https://hdl.handle.net/20.500.14288/1810The use of electrostatic cutoffs in calculations of free energy differences by molecular simulations introduces errors. Even though both solute-solvent and solvent-solvent cutoffs are known to create discrepancies, past efforts have mostly been directed toward correcting for the solute-solvent cutoffs. In this work, an approach based on the generalized reaction field formalism is developed to correct for the solvent-solvent cutoff errors as well. It is shown using a series of simulations that when the cutoff lengths are significantly smaller than the half unit cell size, and the solute-solvent cutoff is not much larger than the solvent-solvent cutoff, the new algorithm is able to yield better agreement among simulations employing different truncation lengths.pdfPhysical chemistryApplied physicsJournal Article1089-7690https://doi.org/10.1063/1.47643775256100003Q1NOIR00957