Who Can Attend: PhD, MSc, and Final Year BSc Students, Faculty Members, Postdocs, Scientists and Industry Professionals working in Physics, Chemistry, Material Sciences and Biology and allied areas.

Registrations Start On: June 13, 2022 | Registrations End On: July 29, 2022

Registration Fee: Rs 750.00 for Students | Rs 1500.00 for Others

Topics to be Covered: Introduction to MD (Molecular Dynamics), MD algorithm – advantages & limitations. Comparison with ab-initio quantum models. Interaction potentials (widely used potentials in Physics, Materials Science, Chemistry and Biology), short and long range potentials. Energy Minimization/Geometry Optimization. MD Simulations of Simple System (mass/charged particles, Argon, H₂0) and Complex System (polymers, proteins). Linux Console and HPC. Using LAMMPS / NAMD / GROMACS codes - with some hands-on examples. Introduction to Statistical Mechanics. Statistical Ensembles and Interaction potentials. Extension of MD Simulations to various Ensembles. Molecular Simulations for computing Thermodynamic and Transport properties, Free Energy Methods and Advanced Sampling Techniques, Plotting & Visualizations.

Molecular Dynamics (MD) is an indispensable tool to study the many-body systems at atomic scales encountered in Physics, Chemistry, Biology, Material Sciences, involving simple to complex molecules. The availability of supercomputers and development of high performance computing algorithms has made the MD simulations increasingly popular tool in almost all branches of pure as well as the applied Sciences. Some of the phenomena to which the MD simulation techniques have been applied are, physics of ultracold systems, physics of dusty plasmas, evolution of dislocations in solids, transport properties of ionic liquids, protein folding.

This workshop aims to introduce the students and researchers to the fundamental understanding of the MD algorithms, hands on experience to the various software available like GROMACS, LAMMPS, NAMD, parallelization schemes etc. The workshop will have a mix of lectures, tutorials and hands-on sessions. The participants are required to attend with a laptop, preferably with UNIX operating system.