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

David Mikolas

David Mikolas

BS. Astronomy, Ph.D. Physics, then some nanofabrication and then some fiber optics, then on to semiconductor process development and then critical dimension and thin film crystallographic texture metrology, now back to Physics, surface science and 2D materials.

    Abstract

    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.

    Description

    Video

    Location

    R1

    Date

    Day 2 • 11:15-11:45 (GMT+8)

    Language

    English talk

    Level

    Intermediate

    Category

    Science