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

2019-08-27T19:15:05Z (GMT) by Robert E. Duke G. Andres Cisneros
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.