Indian Institute of Technology Kanpur

March 17-22, 2019
Indian Institute of Technology Kanpur

This workshop is focused on the methods for free energy calculations using molecular dynamics methods. The lectures and hands-on sessions by the experts are directed to train Ph.D. students and postdoctoral fellows in free energy calculations. Theoretical background of various methods will be covered in the lectures. Hands-on sessions will be given using PLUMED and PIMD programs which are interfaced to large number of molecular simulation programs like GROMACS, AMBER, CP2K, Gaussian, VASP etc.

For more details visit the webpage of the workshop.  

Topics Covered in the Workshop

  • Global Tempering Methods: Parallel tempering, Hamiltonian replica exchange
  • Alchemical Methods: Thermodynamics Integration and Free Energy Perturbation
  • Free Energy Calculations using Collective Variables: Umbrella Sampling, Blue-Moon Sampling, Metadynamics, Temperature Accelerated Molecular Dynamics (TAMD), Temperature Accelerated Sliced Sampling (TASS)
  • Transition Path Sampling, Sampling Reaction Pathways, Computation of Rates


Ph.D. or Post Doctoral student having basic experience of molecular dynamics simulations and is currently working or planning to work on problems where free energy computations are required.

Basic knowledge of statistical mechanics, molecular dynamics methods and linux operating system are preferred.


GROMACS, AMBER, PLUMED, PIMD molecular dynamics interface program (interfaced to programs like VASP, Quantum Espresso, Gaussian)


Registration fees for the workshop is 4,000 Rs. including accommodation in guest house on shared basis. Food will be available on hostel mess on nominal charges.

Registration will start on January 7, 2019 and closes on January 25, 2019. Final list of students will be announced on January 27.

Registration fee payment: January 28 - February 2, 2019.

*Maximum number of students 30.