10th i-CoMSE Workshop: QM/MM and ab initio Molecular Dynamics

Description: This workshop will provide an overview of quantum mechanics/molecular mechanics (QM/MM) and ab initio molecular dynamics (AIMD) simulations applied to study structure, dynamics, and reactions in condensed phase systems. It will feature a mix of lectures covering theoretical and technical aspects of QM/MM and AIMD and hands-on exercises setting up, running, and analyzing simulations. Participants will receive training on using national supercomputing resources. The workshop is also intended to provide opportunities to participants in building a professional network. Sessions will be taught in Software Carpentry style, with approximately equal time divided between lectures and hands-on exercises.

Application Form: https://forms.gle/CHNNXTSdZwecT1N98

Eligibility: graduate student, undergraduate student (with junior or senior standing), postdoctoral, early career faculty

Registration Fee: The registration fee is $150 and will be waived for participants from US-based non-PhD-granting and primary undergraduate institutions (PUIs).

Financial Support: Financial support is available to cover housing (in university dormitory) for non-local participants.

Eligibility: The target participant groups include, graduate students, undergraduate students (with junior or senior standing), postdoctoral, early career faculty, with some experience in molecular simulations and Python scripting. Participation from industry, national labs, and international institutions is also welcome. However, financial support is limited to applicants associated with an US based educational institution.

Equipment Needed: Students will need a laptop, and have Jupyter notebooks installed. Computing resources for performing exercises will be provided in Bridges-2 at PSC.

Expected number of participants: 50

Tranportation:

  • Nearest Airport: Stillwater, OK; Uber/Lyft transportation to the University (5 minutes)
  • Alternate Airports: Oklahoma City, 75 miles, ~1 hr 15 mins, Tulsa, 75 miles, ~1 hr 15 mins

Equipment Needed: Students are encouraged to bring their laptop.

Organizers/Instructors

  • Mario Borunda, Oklahoma State University
  • Eric Jankowski, Boise State University
  • Kwangho Nam, University of Texas at Arlington
  • Neeraj Rai, Mississippi State University
  • Sapna Sarupria, University of Minnesota
  • Jindal Shah, Oklahoma State University
  • Michael Shirts, University of Colorado Boulder
  • Phanish Suryanarayana, Georgia institute of Technology