https://wiki.devclub.in/index.php?action=history&feed=atom&title=CML801 2026-04-09T14:17:14Z Revision history for this page on the wiki MediaWiki 1.45.1 https://wiki.devclub.in/index.php?title=CML801&diff=335&oldid=prev 2026-03-04T09:56:44Z

<p>Creating course page via bot</p> <p><b>New page</b></p><div>{{Infobox Course<br /> | code = CML801<br /> | name = Molecular Modelling and Simulations: Concepts<br /> | credits = 3<br /> | credit_structure = 3-0-0<br /> | pre_requisites = <br /> | overlaps = <br /> }}<br /> <br /> == CML801 : Molecular Modelling and Simulations: Concepts ==<br /> 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).</div>

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