APPLE&P Force Field

APPLE&P is WMI's propriety atomistic potential (force field) developed for molecular dynamics (MD) simulations of polymers, electrolytes, ionic liquids and energetic materials. APPLE&P is based upon ab initio electronic structure calculations and includes explicit atomic polarizability, making the force field both highly accurate in simulations of polar and ionic materials as well as highly transferrable between materials and classes of materials. APPLE&P is configured to be fully compatible with our WMI-MD simulation toolkit, but can also be adapted to other MD simulation tools that accomodate atomic polarizability.

If you have questions regarding the applicability of APPLE&P to your material(s) of interest, please

Below is a link to a downloadable APPLE&P/WMI-MD Demo (manual, source code and input files) that can be tested on the user's computers free of charge. A link to publications of simulations of a wide variety of materials performed using APPLE&P is also provided as is a link to information regarding purchase of APPLE&P.