Development and Optimization of a New Force Field for Flexible Aluminosilicates, Enabling Fast Molecular Dynamics Simulations on Parallel Architectures

Abstract

A new force field for fast molecular dynamics simulations in flexible aluminosilicates is presented. Starting from a force field previously developed in our laboratory, an adaptation to CHARMM functional form and a subsequent optimization are performed. The obtained force field is validated checking its ability to correctly reproduce the crystallographic structures and the vibrational properties for silicalite and zeolites Na A, Ca A, Na Y, and Na X. This new force field allows the execution of large-scale simulations in a parallel environment via the most common packages available.