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

27 August 2019, Version 3
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

Title
Description
Actions
Title
gem star ccsd dimer results
Description
Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.