Atomistic simulations based on forcefields allow you to simulate systems with many thousands of atoms over millions of configurations, thus reaching beyond today's computing capacity of ab initio calculations. However, the fidelity of forcefield-based simulations is determined by the reliability of the forcefield employed.
It is for that reason that MedeA now includes the Forcefield Optimizer which allows you to develop and refine forcefield parameters on the basis of results from ab initio calculations. It provides an intuitive graphical interface to define a training set of ab initio data (energy, forces, stress), specify the variables to be optimised, and set bounds on them – as well as to measure the statistical agreement between a newly derived forcefield and validation data. As the result, you get a forcefield parameter file which can be immediately used within MedeA to perform forcefield-based simulations, e.g. calculating thermal expansion, diffusion coefficients, and thermal conductivity.
Building on extensive experience of using Forcefield Optimizer in the study of inorganic materials, metals, and covalently bound materials, Dr. Dave Rigby, our Senior Scientist, will be giving talk Forcefield Optimization for Metal Oxide Fillers and Calculation of Mechanical and Thermal Properties of Epoxy-Based Composites at the AIChE meeting in Utah on Nov 9, 2015, at 9:50am, highlighting a recent application of this tool to refine the forcefield parameters for SiO2 filler particles.
To learn more about Forcefield Optimizer, please visit its page or contact us at firstname.lastname@example.org