Molecular Dynamics is no longer scary with Python! Learn to do it yourself with FIRE and LAMMPS.

摘要

Molecular Dynamics (MD) is a powerful numerical technique to predict the behavior of atoms and complex materials without a full quantum mechanical treatment. It makes it much faster to do simulation/optimization for a wide range of sciences and technologies, from designing new drugs and genetic treatments of disease to nano- & next-gen semiconductor materials to industrial chemical & semiconductor processing to fundamental surface sciences. In this talk I’ll first explain the basics in an easy-to-understand way and run some pure python “DIY” implementations so we can see “under the hood” what’s going on. Then I’ll introduce LAMMPS via Python and associated packages, build some molecular structures, evolve them dynamically and see the results in 3D. https://www.lammps.org/pictures.html#lammpspaper You’ll understand the basics and be able to install LAMMPS and start simple MD calculations right away, then refer to the tutorials and examples provided at the end of the talk.

說明