CHM 624 Molecular Simulations

Instructor: Dr. Varadharajan Srinivasan(Room AB-2 225)

Teams Link: CHM 624 Teams

Office Hours:

Email: vardha [at] iiserb . ac .in

Lectures: M, Th, F (10-10:55 a.m.) (AB-2 402)

TAs: None


The aim of this course is to provide a solid background necessary to design and carry out molecular simulations. The course will cover a wide range of techniques for simulating physical and chemical processes in the condensed phase. The methods for molecular dynamics and Monte Carlo simulations will be described and the training will involve applying these methods to calculate various structural, thermodynamic, and dynamic properties of matter. Subsequently techniques for calculating free energies and phase equilibria, advanced sampling strategies, and coarse-graining will be discussed. A major emphasis of the course is on getting hands-on experience on computer simulations.

Prerequisites: CHM 222 or PHY 309, CHM 322 or PHY 303, CHM 421 or PHY 306 or equivalent. Knowledge of programming is desirable.

Text Books:

  1. Understanding Molecular Simulations, D. Frenkel and B. Smit, 2nd Ed., Academic Press, 2002.
  2. Molecular Modelling - Principles and Applications, A. R. Leach, 2nd Ed., Prentice Hall, 2001.
  3. Computer Simulation of Kiquids M. P. Allen and D. J. Tildesley, Oxford, 1987.
  4. Essentials of Computational Chemistry : Theories and Models, C. J. Cramer, 2nd Ed., Wiley, 2004.
  5. Ab initio Molecular Dynamics : Basic Theory and Advanced Methods, D. Mark and J. Hutter, Cambridge University Press, 2012.


This course will feature quizzes (10%), coding mini-projects (70%) and an end-semester exam (20%).





[03.01.2021]   Happy new year! Welcome to the new semester and stay safe!

[09.01.2021]   Lecture 1 video and slides uploaded.

[17.01.2021]   Lecture 3 video and slides uploaded.