Introduction to Molecular Simulations (CH365)


B.Tech (CH)




Programme Specific Electives (PSE)

Credits (L-T-P): 

03 (2-0-2)


Introduction and basics of molecular simulations model systems, interaction potentials, periodic boundaries, minimum image convention, Equations of motion. Elementary statistical mechanics: ensembles, Boltzmann's distribution, and free energy. Measure and control of temperature and stress in molecular systems. Length and time scale limits of simulation methods. Molecular dynamics of simple model fluids such as hard spheres.Structure of a simulation program and introduction to programming methods. Applications in solids, liquids, and biomolecules. Demonstration using LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator).


Allen, M.P., Tildesley, D.J. Computer Simulation of Liquids, Oxford University Press


Chemical Engineering

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Dr. I. Regupathi, Professor and Head
Department of Chemical Engineering, NITK, Surathkal
P. O. Srinivasnagar, Mangalore - 575 025
Karnataka, India.

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