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Free energy calculations for chemical and biological systems

Jaganade Tanashree Santosh, a Ph.D student under the supervision of Dr. Deva Priyakumar participated in a one week workshop on Free energy calculations for chemical and biological systems at IIT Kanpur from  17- 22 March.

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

Topics covered during the workshop included 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 Accel

erated Sliced Sampling (TASS) and Transition Path Sampling, Sampling Reaction Pathways, Computation of Rates.

Since the workshop was during the week of Holi, participants took some time off from the workshop to play and celebrate the festival of colours together.