Fundamentals of Molecular Simulations

A five-day opportunity to learn from researchers at the cutting edge of Molecular Simulations.


February 17-21, 2020

Indian Institute of Technology Kanpur

About

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

Speakers

Jayant K. Singh jayantks@iitk.ac.in
Professor
IIT Kanpur
David A. Kofke kofke@buffalo.edu
Professor
University at Buffalo, SUNY
Edward Maginn ed@nd.edu
Professor
University of Notre Dame
Jhumpa Adhikari adhikari@iitb.ac.in
Professor
IIT Bombay
Pankaj Apte papte@iitk.ac.in
Associate Professor
IIT Kanpur
Sandip Khan skhan@iitp.ac.in
Assistant Professor
IIT Patna
Debdip Bhandary debdip.che@iitbhu.ac.in
Assistant Professor
IIT BHU
Rajat Desikan rdesikan@akamara.in
Scientist II
Akamara Biomedicine Pvt. Ltd.
Tarak Patra to.tarak@gmail.com
Assistant Professor
IIT Madras

Registration Procedure

Pre-requisites: The candidate must be familiar with working in the Linux terminal. For students, credited coursework in Graduate-level Thermodynamics including basic Statistical Mechanics is expected. Some background in Molecular Simulation will be useful. Masters and PhD students need to provide a Letter of Recommendation from their Supervisors.

Faculty (10 Seats)


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

Industry Professionals (10 Seats)


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

Non-IIT K Students (40 Seats)


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.
All seats are filled. You may still register, in case someone withdraws. Registration fees: ₹ 5000

IIT K Students (10 Seats)


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

Note: As per the norms of Government of India, 18 % GST is applicable on all the amounts mentioned.


Register

Schedule

8:30 - 9:00 Registration
9:00 - 10:30 Introduction to Molecular Simulations, Ensembles and Connection to Thermodynamics
10:30 - 11:00 Tea Break
11:00 - 12:30 Molecular Models, Interaction Potentials and Force Fields
12:30-14:00 Lunch Break
14:00-15:30 Basics of Molecular Dynamics Simulation
15:30-16:00 Tea Break
16:00 - 16:30 Tutorial: Linux Console and HPC
16:30 - 17:30 Tutorial: Molecular Dynamics Coding
9:00 - 10:30 Molecular Dynamics in NVT and NPT Ensembles: Thermostats and Barostats
10:30 - 11:00 Tea Break
11:00 - 12:30 Tutorial: Molecular Dynamics in NVT and NPT Ensembles
12:30 - 14:00 Lunch Break
14:00 - 15:30 Tutorial: Molecular Dynamics using LAMMPS
15:30 - 16:00 Tea Break
16:00 - 17:30 Tutorial: Molecular Dynamics using Gromacs
9:00 - 10:30 Monte Carlo Simulations: Importance Sampling and Metropolis Algorithm
10:30 - 11:00 Tea Break
11:00 - 12:30 Extension of Monte Carlo to Other Ensembles, GCMC Simulations
12:30 - 14:00 Lunch Break
14:00 - 15:30 Tutorial: Monte Carlo Coding
15:30 - 16:00 Tea Break
16:00 - 17:30 Tutorial: Monte Carlo Simulations using Software Packages
9:00 - 10:30 Phase Equilibria Calculations using Molecular Simulations
10:30 - 11:00 Tea Break
11:00 - 12:30 Free Energy Methods: Thermodynamic Integration, Parallel Tempering, Umbrella Sampling and WHAM, Metadynamics
12:30 - 14:00 Lunch Break
14:00 - 14:30 Tutorial: Phase Equilibria Calculations
14:30 - 16:00 Tea Break
16:00 - 17:30 Tutorial: Free Energy Calculations
19:30 onwards Course Dinner
9:00 - 10:30 Special Topics in Molecular Simulations
10:30 - 11:00 Tea Break
11:00 - 12:30 Introduction to Cassandra: An Open-Source Monte-Carlo Package
12:30 - 13:00 Conclusion and Distribution of Certificates
13:00 - 14:30 Lunch

Venue

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 L-2 Linux Lab, Computer Centre.




To reach IIT Kanpur by Train:

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.


To reach IIT Kanpur by Flight:

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.

Sponsors

Contact Details

Course Coordinator

Prof. Jayant Kumar Singh
Department of Chemical Engineering,
IIT Kanpur

Queries

0512-259-7017
funmolsim.iitk@gmail.com
Room No. 202B, Northern Lab-II, Academic Area
IIT Kanpur