MolSSI Workshop I – Welcome; Installations; Intro to Molecular Mechanics

18 Jul 2018
09:30 - 12:00
Patrick Hall, Townes Science Center

MolSSI Workshop I – Welcome; Installations; Intro to Molecular Mechanics

Review of basic Python concepts; intro to MD with OpenMM

During the workshop you will learn some basics of running and analyzing molecular dynamics simulations using OpenMM and MDTraj, how to use GitHub as a repository for software, how to make modifications to these software packages, and how to submit those changes for inclusion in the GitHub repository. Paul Nerenberg (California State University, Los Angeles), Aurelia Ball (Skidmore College), and Theresa Windus (Iowa State University) will lead you through hands-on exercises and simulations. Each student is expected to bring their own laptop and to complete an interactive, free Python tutorial before the workshop. Specific reading, software download (+ installation) instructions, and instructional materials will be provided after registration.
  • 9:30-10 AM: Installation help for those who need it
  • 10-10:15 AM: Intro and welcome
  • 10:15-11 AM: Lecture – Intro to molecular mechanics/force fields
  • 11:00 AM-12:00 PM: Activity – Create a force field file