MolSSI Workshop IV – Putting it all together

Putting it together: making a new feature in OpenMM, logging the changes with Git, and pushing them to GitHub
23 Jul 2017
10:15-12:00
THOMAS ROOM, TRONE CENTER

MolSSI Workshop IV – Putting it all together

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), Lee-Ping Wang (University of California, Davis), 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.