MDAnalysis, in conjunction with the Molecular Sciences Software Institute (MolSSI) and with the support of the Chan Zuckerberg Initiative (CZI) and the Arizona State University (ASU) Center for Biological Physics (CBP), is holding a free 2-day workshop on June 24th-25th 2024 at Arizona State University in Tempe, Arizona, USA.
Workshop Overview
MDAnalysis is a free, open source Python library for manipulating and analyzing data from molecular simulations, with a focus on molecular dynamics. Written by scientists for scientists, it is used for cutting edge research around the world and supports file formats from most programs (GROMACS, Amber, LAMMPS, etc.). MDAnalysis allows you to write powerful and transferable analysis scripts.
This workshop is intended to transform attendees from MDAnalysis users to developers by covering an introduction to MDAnalysis and software best practices to guide participants through the creation of their own MDAKit. Specifically, the workshop will include 3 modules:
- Introduction to using and writing custom analyses in MDAnalysis
- Overview of software development and maintenance best practices
- Interactive hackathon session where participants write their own MDAKits
This workshop is suitable for students and researchers in the broad area of computational (bio)chemistry, materials science and chemical engineering. It is designed for those who have familiarity with MDAnalysis and are comfortable working with Python and Jupyter Notebooks. Workshop participants should already have a working conda or mamba installation of MDAnalysis (mamba preferred), as well as an editor of their choice for editing files.
Where and When?
This workshop will be held in-person at Arizona State University from the morning of Monday, June 24th until the early evening of Tuesday, June 25th, 2024. Parts of the workshop will also be held in a hybrid mode for those unable to attend in-person. Recordings of hybrid sessions will be made available after the workshop.
The in-person workshop will be held in the Student Success Center in the Department of Physics at ASU (room PSF 186 in the Physical Sciences F building). The address is:
Department of Physics
Arizona State University
Physical Sciences F Building
550 E Tyler Mall, PSF 186
Tempe, AZ 85287
USARegistrations and Applications for Travel Bursaries
Attendance at this workshop will be free, but limited to 40 in-person
participants. The workshop will be delivered to a small group to allow interactive discussions, questions, and participant engagement. Registration to participate in the hybrid components is also required. Register by May 27, 2024 (midnight anywhere on Earth). Through this short application form, we would like to understand how you expect your participation in this workshop will help with your research and professional development.
We especially welcome your application if you consider yourself being part of an underrepresented demographic in the computational molecular sciences.
We have a small number of bursaries available to enable participation for researchers from underrepresented groups and from outside the greater Phoenix area who are facing financial barriers to attending the workshop. These can be applied for when completing your application form via this site. Note that airfare for travel awardees will have to be booked by June 3 through our travel agency, so as an awardee you will have to be able to respond to our communications (via email) immediately and act quickly. Bursary recipients will be notified by May 29.
