CML801
| CML801 | |
|---|---|
| Molecular Modelling and Simulations: Concepts | |
| Credits | 3 |
| Structure | 3-0-0 |
| Pre-requisites | |
| Overlaps | |
CML801 : Molecular Modelling and Simulations: Concepts
[edit]Review of Basic Concepts: Length and Time Scales, Intermolecular Interactions and Potential Energy Surfaces, Evaluation of Long-range interactions Static and Dynamic Properties of Simple and Complex Liquids Molecular Dynamics: Microcanonical and other ensembles; Constrained simulations; non-equilibrium approaches Monte Carlo Methods: Random Numbers and Random Walk, Metropolis Algorithm in various ensembles, Biased Monte Carlo Schemes Free Energy Estimations: Mapping Phase Diagrams, Generating Free Energy Landscapes, Collective Variables Rare Event Simulations and Reaction Dynamics VII. Advanced Topics: First principles molecular dynamics, Quantum Monte Carlo methods, Coarse-Graining and Multiscale Simulations for Nanoscale Systems, Quantum mechanics / molecular mechanics (QM / MM) approaches. (To some extent, coverage of advanced topics will depend on research interests of students and faculty since this is a Pre-Ph.D. course).