Tea and lunch breaks are implicit in the schedule below.

Day 1 (March 5th)

  • Introduction to Molecular Simulations, Ensembles and Connection to Thermodynamics
  • Computing Intermolecular Forces
  • Molecular Dynamics: Basic Techniques
  • Tutorial: Molecular Dynamics Simulations Basics

Day 2 (March 6th)

  • Extended Systems Molecular Dynamics
  • Tutorial on extended systems MD
  • Visit to HPC Cluster
  • Hands on MD s/w (3 hours) at the HPC Lab

Day 3 (March 5th)

  • Monte Carlo: Basic Techniques
  • Monte Carlo Ensembles
  • Tutorial
  • Biased Sampling, GCMC and adsorption isotherm
  • Tutorial

Day 4 (March 6th)

  • Phase diagram calculations
  • Tutorial: Phase diagram calculations via MC methods
  • Free-energy methods (Parallel Tempering, Umbrella Sampling, Meta Dynamics)
  • Tutorial

Day 5 (March 5th)

  • Soft Matter Simulations-Monte Carlo, population balance modeling, and Kinetic Monte Carlo
  • Tutorial
  • DPD and Brownian Simulations
  • Tutorial
  • Course Dinner