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Indian Institute of Science Education and Research Bhopal


CHM 624: Molecular Simulations (4)

Prerequisites: CHM222/PHY309, CHM322/PHY303, CHM421/PHY306 or equivalent

Introduction to scientific programming, brief overview of molecular simulation methods and their application.

Concept of phase space, statistical ensembles and averages, fluctuations, phase space distribution functions and the Liouville equation.

Born-Oppenheimer approximation, potential energy surfaces, brief overview of Hartree-Fock theory and the density functional theory, Hellman-Feynman theorem.

Description of semi-empirical force-fields and parameterization, techniques for energy minimization and normal mode analysis.

Molecular Dynamics (MD): 

Monte Carlo (MC):

Further Advanced Topics and Applications:

Suggested Readings :

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