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Department of Chemsitry & High Performance Computing group of IIT Kanpur are jointly organizing this school on free energy calculations for chemical and biological systems.

This workshop is focussed 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.

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

Eligibility

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.

Packages

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

Registration

Registration fees for the workshop is 4000 Rs + 18% GST . including accommodation in guest house on shared basis. Food will be available on hostel mess on nominal charges. Registration fees for IITK students is 3,000 Rs.

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.

Sponsors:

This workshop is partially funded by the HPC group, IIT Kanpur