Enhanced Sampling Virtual School 2023

Description: This workshop will provide an overview of modern enhanced sampling algorithms, including replica exchange, umbrella sampling, metadynamics, and path sampling methods. It will feature of mix of lectures and hands-on exercises running GROMACS on national supercomputing resources, and will run for 3 hours each day. The workshop will include a session on diversity, equity, and inclusion aspects of computational sciences. The session will run for five days, 3-6 EDT / 2-5 CDT / 1-4 MDT / 12-3 PDT.

Registration: The application for the workshop is at: https://forms.gle/LwJv5qHdA57fwJmN7.

Preliminary Schedule

• Monday, March 20th
  • Free energy, probability, and sampling theory
  • Expanded ensemble simulations
  • Diversity, equity and inclusion in computational science
• Tuesday, March 21st
  • Potentials of mean force
  • Metadynamics
• Wednesday, March 22nd
  • Running coupled simulations on HPC resources
  • Temperature and Hamiltonian replica exchange simulations
• Thursday, March 23rd
  • Transition path sampling
  • Transition interface sampling
• Friday, March 24th
  • Forward flux sampling
  • Exploring combinations and applications
  • Wrapup

Eligibility: Graduate student, undergraduate student (with junior or senior standing), postdoctoral, early career faculty. The expectation is that students will have some experience in molecular simulation and Python scripting. Attendees must be at a U.S. institution.

Registration Fee: None

Financial Aid: N/A

Expected number of participants: 50

Equipment Needed: Students will need laptops or desktops that can both access Zoom and have Jupyter notebooks installed. Computing resources for performing exercises will be provided.

Organizers/Instructors

• Eric Jankowski, Boise State University
• Neeraj Rai, Mississippi State University
• Sapna Sarupria, University of Minnesota
• Jindal Shah, Oklahoma State University
• Michael Shirts, University of Colorado Boulder
• Omar Valsson, University of North Texas