Molecular Simulation is a powerful tool to investigate the thermodynamic and transport properties of a variety of systems. A wide class of scientific phenomena can be explored and understood from a molecular level. The advances in computing technology have also enabled us to solve a range of complex problems. The objective of this workshop is to introduce the participants to various molecular simulation techniques with special emphasis on engineering applications. The school is targeted particularly for Graduate Students, Post-Doctoral Researchers, Industry Professionals, Young Lecturers, and Assistant Professors. The lectures, tutorials and hands-on sessions will enable the participants to learn the fundamental concepts of molecular simulations and its applications in solving a wide range of engineering problems.
The following topics will be covered in the workshop:
Introduction to Statistical Mechanics, Statistical Ensembles and Interaction Potentials
Basics of Molecular Dynamics Simulations and its extension to various Ensembles
Introduction to Monte Carlo Simulations
GCMC and Advanced Monte Carlo Simulations
Application of Molecular Simulations for computing Thermodynamic and Transport properties
Free Energy Methods and Advanced Sampling Techniques
Extensive Tutorials on writing Molecular Simulation codes
Hands-on Training in open-source Molecular Simulation codes like GROMACS, LAMMPS and Towhee
This includes faculty members from both Government and Private Institutions, as well as R&D Labs.
A valid Identification is required for registration.
Accomodation will be arranged in IIT-K Guest House on a twin-sharing basis.
Food (breakfast, lunch and dinner) will be served in the Guest house.
No Travel Allowance will be provided.
Registration Fees: ₹ 10000
This includes Scientists, Engineers and Innovators working in Public and Private Corporations.
A valid Identification is required for registration.
Accomodation will be arranged in IIT-K Guest House on a twin-sharing basis.
Food (breakfast, lunch and dinner) will be served in the Guest house.
No Travel Allowance will be provided.
Registration Fees: ₹ 15000
Masters Students, PhD Scholars and Post-doctoral Fellows can apply.
A valid Identification is required for registration.
Accomodation will be provided in IIT-K Guest House on a twin-sharing basis.
Food (breakfast, lunch and dinner) will be served in the Guest house.
No Travel Allowance will be provided.
Registration fees: ₹ 5000
Masters Students, PhD Scholars and Post-doctoral Fellows are preferred.
A PF or Roll Number is required for registration.
Applicant must be working in the area of Molecular Simulations.
Payment details will be sent to the first 10 people to register.
Food and Accomodation is not included.
Registration fees: ₹ 3000
| 8:30 - 9:00 | Registration |
| 9:00 - 10:30 | Introduction to Molecular Simulations, Ensembles and Connection to Thermodynamics - Part 1 Speaker: David A Kofke |
| 10:30 - 11:00 | Tea Break |
| 11:00 - 12:30 | Introduction to Molecular Simulations, Ensembles and Connection to Thermodynamics - Part 2 Speaker: David A Kofke |
| 12:30-14:00 | Lunch Break |
| 14:00 - 14:30 | Tutorial: Linux Console and HPC Speaker: Amrita Goswami & Prosun Halder |
| 14:30 - 15:30 | Molecular Models, Interaction Potentials and Force Fields Speaker: Jayant K Singh |
| 15:30-16:00 | Tea Break |
| 16:00 - 17:30 | Introduction to Monte Carlo Simulations Speaker: David A Kofke |
| 9:00 - 10:30 | Monte Carlo Simulations in different Ensembles Speaker: Sandip Khan |
| 10:30 - 11:00 | Tea Break |
| 11:00 - 12:30 | Tutorial: Writing Codes for Monte Carlo Simulations Speaker: Sandip Khan |
| 12:30 - 14:00 | Lunch Break |
| 14:00 - 15:30 | Introduction to Molecular Dynamics Simulations Speaker: Pankaj A Apte |
| 15:30 - 16:00 | Tea Break |
| 16:00 - 17:30 | Tutorial: Writing Molecular Dynamics Codes Speaker: Pankaj A Apte |
| 9:00 - 10:30 | Molecular Dynamics in NVT and NPT Ensembles: Thermostats and Barostats Speaker: Rajat Desikan |
| 10:30 - 11:00 | Tea Break |
| 11:00 - 12:30 | Introduction to Brownian Dynamics Speaker: Debdip Bhandary |
| 12:30 - 14:00 | Lunch Break |
| 14:00 - 15:30 | Tutorial: Molecular Dynamics using Gromacs Speaker: Debabrata Pramanik |
| 15:30 - 17:00 | Tutorial: Molecular Dynamics using LAMMPS Speaker: Debdip Bhandary |
| 17:00 - 17:30 | Tea Break |
| 19:00 - 21:30 | Course Dinner |
| 9:00 - 10:30 | Introduction to Free Energy Calculations Speaker: David A Kofke |
| 10:30 - 11:00 | Tea Break |
| 11:00 - 12:30 | Free Energy Calculations: Thermodynamic Integration, Histogram Methods and Advanced Sampling Speaker: Edward Maginn |
| 12:30 - 14:00 | Lunch Break |
| 14:00 - 15:30 | Phase Equilibria and Phase Diagrams Speaker: Jhumpa Adhikari |
| 15:30 - 16:00 | Tea Break |
| 16:00 - 17:30 | Tutorial: Free Energy Calculations Case Studies-1 Speaker: Debabrata Pramanik |
| 17:30 - 18:00 | Tutorial: Analysis using d-SEAMS Speaker: Amrita Goswami |
| 9:00 - 10:30 | Tutorial: Free Energy Calculations Case Studies-2 Speaker: Debabrata Pramanik |
| 10:30 - 11:00 | Tea Break |
| 11:00 - 12:30 | Introduction to Cassandra: An Open-Source Monte-Carlo Package Speaker: Edward Maginn |
| 12:30 - 13:00 | Conclusion and Distribution of Certificates |
The workshop is organized by the Department of Chemical Engineering, Indian Institute of Technology Kanpur. All the lectures of this workshop will be held at the Campus Visitor's Hostel (PBCEC Seminar Room). The hands-on sessions will be held at New Core Lab (NCL) CC-02.
The nearest major railway station is Kanpur Central, which is around 15 km from the campus. Cabs and auto-rickshaws are available round-the-clock. The fare ranges from ₹ 220 to ₹ 300.
The nearest airport is Kanpur Airport at Chakeri, which is around 21 km from the campus. Direct flights are available from Indira Gandhi International Airport, New Delhi and Chhatrapati Shivaji International Airport, Mumbai only. A cab or auto ride to the campus costs around ₹ 400 to ₹ 600. IIT Kanpur is also well connected by road with Chaudhary Charan Singh International Airport, Lucknow. The 90 km cab-ride costs around ₹ 1400 to ₹ 2000. Local trains to Kalyanpur Railway Station (1.5 km from campus) or State Buses to Kanpur can also be availed from Lucknow, if necessary.
