Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parametrization of GEM*

Robert E. Duke; G. Andres Cisneros

doi:10.26434/chemrxiv.8316815.v1

Physical Chemistry

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Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parametrization of GEM*

25 June 2019, Version 1

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Abstract

Our manuscript describes the implementation and performance of Ewald-based approaches for the calculation of Gaussian integrals in the pmemd.gem code as released in the AMBER18 suite, as well as a new parametrization of our density-based Gaussian Electrostatic Model* (GEM*) force field using CCSD(T)/CBS//SAPT2+3/aug-cc-pVTZ data for the fit.

Keywords

Gaussian Integral Evaluation

Ewald-based Methods

Polarizable Force Fields

Supplementary materials

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