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

01 July 2019, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

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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gem star ccsd dimer results
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