DOI: 10.1063/1.476437. Correcting for electrostatic cutoffs in free energy simulations: Toward consistency between simulations with different cutoffs

Correcting for electrostatic cutoffs in free energy simulations: Toward consistency between simulations with different cutoffs

10.1063/1.476437

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The 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.

Bibliography

Resat, H., & McCammon, J. A. (1998). Correcting for electrostatic cutoffs in free energy simulations: Toward consistency between simulations with different cutoffs. The Journal of Chemical Physics, 108(23), 9617â9623.

Authors 2

Haluk Resat (first)
J. Andrew McCammon (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:46 a.m.)
Deposited	1 year, 7 months ago (Feb. 7, 2024, 3:57 a.m.)
Indexed	2 months, 4 weeks ago (June 10, 2025, 3:47 a.m.)
Issued	27 years, 2 months ago (June 15, 1998)
Published	27 years, 2 months ago (June 15, 1998)
Published Print	27 years, 2 months ago (June 15, 1998)

Funders 0

None

BibTeX

@article{Resat_1998, title={Correcting for electrostatic cutoffs in free energy simulations: Toward consistency between simulations with different cutoffs}, volume={108}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.476437}, DOI={10.1063/1.476437}, number={23}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Resat, Haluk and McCammon, J. Andrew}, year={1998}, month=jun, pages={9617–9623} }

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