Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM.

The development of accurate potentials for computational simulations has been an active area of research. Our group has been involved in the development of the Gaussian electrostatic model (GEM), a force field based on molecular densities. The philosophy of GEM is based on the pioneering work of N. Gresh and co-workers of the reproduction of individual inter-molecular interaction components obtained from quantum mechanical (QM) energy decomposition analysis (EDA). The molecular densities used in GEM are represented by fitting accurate QM molecular densities using auxiliary basis sets (comprised of Hermite Gaussians). The use of these molecular densities results in the need to evaluate a large number of Gaussian integrals. We have previously shown that the particle-mesh Ewald (PME), and fast Fourier Poisson (FFP) methods can be used for efficiently evaluating these types of integrals. Here, we present the latest parameterization of GEM* and its application for an extensive study of PME and FFP for molecular dynamics (MD) simulations using a hybrid version of our potential, GEM*. The temperature dependence of various bulk properties is presented and discussed, as well as the effect of various parameters affecting the performance/accuracy of both methods.