Schedule
Day 1 (March 5th)
Registration
Introduction to Molecular Simulations, Ensembles and Connection to Thermodynamics
Jayant Singh
Tea Break
Computing Interaction Potential Forces
Jayant Singh
Lunch Break
Basics of Molecular Dynamics Simulation
Pankaj Apte
Tea Break
Tutorial: Molecular Dynamics Simulations
Pankaj Apte
Day 2 (March 6th)
Extended Systems Molecular Dynamics, NVT, NPT
Ganapathy Ayappa
Tea Break
Tutorial: Molecular Dynamics Simulations
Ganapathy Ayappa
Lunch Break
Lab: Molecular Dynamics Simulations
Sandip Khan
Day 3 (March 7th)
Monte Carlo Simulations: Importance Sampling – Metropolis Method
Jayant Singh
Tea Break
Tutorial/Lab: Hands on Monte Carlo Simulation code
Jayant Singh/Sandip Khan
Lunch Break
Monte Carlo in other Ensembles (NPT, GCMC)
Jayant Singh/Sandip Khan
Tea Break
Tutorial: Monte Carlo in different ensembles:-
Case studies - Adsorption isotherm estimation
Jayant Singh/Sandip Khan
Day 4 (March 8th)
Phase equilibria Calculations using molecular simulations
Jhumpa Adhikari
Tea Break
Tutorial: Phase diagram calculations via MC methods
Jhumpa Adhikari
Lunch Break
Free-energy methods (Parallel tempering, Umbrella sampling, Meta dynamics)
Jayant Singh
Tea Break
Tutorial: Calculating free-energy: cases studies
Jayant Singh
Course Dinner
Day 5 (March 9th)
Soft Matter Simulations-Monte Carlo and Kinetic Monte Carlo, Coarse-grain approaches
Ethayaraja Mani
Tea Break
Tutorial: Hands on KMC simulations of Soft Matter
Ethayaraja Mani
Lunch Break
DPD/Brownian Simulations
Indranil Saha Dalal
Tea Break
Tutorial: Hands on DPD and Brownian simulations
Indranil Saha Dalal