NOC:Computational Chemistry and Classical Molecular Dynamics


Lecture 1 - Introduction to Computational Chemistry


Lecture 2 - Writing Simple Programs: Compilation and Execution


Lecture 3 - Programming Techniques 1 - Evaluating the sine function


Lecture 4 - Programming Techniques 2 - Do loops and if statements


Lecture 5 - Programming Techniques 3 - Roots of a quadratic equation and arrays


Lecture 6 - Programming Techniques 4 - Arrays and matrices


Lecture 7 - Practical Session of Programming 1


Lecture 8 - Programming Techniques 5 - Formats, Functions and Subroutines


Lecture 9 - Programming Techniques 6 - Functions and Subroutines, arranging numbers in as ascending order


Lecture 10 - Programming Techniques 7 - Functions and Subroutines, and the common statement


Lecture 11 - Numerical Methods. Analysis of errors


Lecture 12 - Practical Session on Programming 2 - The exponential function


Lecture 13 - Practical Session on Programming 3 - Functions and Subroutines


Lecture 14 - Interpolation Methods-1


Lecture 15 - Interpolation Methods-2: Newton’s and Lagrange Interpolation


Lecture 16 - Errors in interpolation, Matrix operations


Lecture 17 - Gauss elimination method for matrix inversion


Lecture 18 - Matrix diagonalization, Similarity transformations


Lecture 19 - Matrix inversion, Matrix diagonalization


Lecture 20 - Curve fitting, Newton Raphson method


Lecture 21 - Random numbers, Numerical integration using Simpson’s rule


Lecture 22 - Numerical Integration and Differential Equations


Lecture 23 - Practical Session on Programming 3: Random numbers, Simpson’s rule; Introduction to Scilab


Lecture 24 - Scilab-2: Matrix equations and Roots of Polynomials


Lecture 25 - Scilab-3: Functions, Integrals, Differential Equations and graphs


Lecture 26 - Scilab-4: Curve Fitting and Execution of Scilab programs


Lecture 27 - Scilab-5: Legendre polynomials, Multiple plots and Curve fitting


Lecture 28 - Scilab-6: Integral Transforms; Introduction to Molecular Dynamics (MD)


Lecture 29 - Classical Molecular Dynamics-2, Force Fields and Equations of Motion


Lecture 30 - Classical Molecular Dynamics-3, Force Fields and MD Algorithms


Lecture 31 - Classical MD-4 Thermodynamic Properties and Distribution Functions.


Lecture 32 - Classical MD-5, Execution of programs on liquid argon


Lecture 33 - Molecular Dynamics using Gromacs-1


Lecture 34 - Molecular Dynamics using Gromacs-2: Simulating Liquid Argon


Lecture 35 - Molecular Dynamics using Gromacs-3: Installing Gromacs


Lecture 36 - Molecular Dynamics using Gromacs-4: Liquid Water: Input Files


Lecture 37 - Molecular Dynamics using Gromacs-5: Liquid Water: Analysis of Results


Lecture 38 - Molecular Dynamics using Gromacs-6: Mixture of Water and Methanol


Lecture 39 - Molecular Dynamics using Gromacs-7: Gromacs Installation


Lecture 40 - Molecular Dynamics using Gromacs-8: Simulation of s-peptide


Lecture 41 - Molecular Dynamics using Gromacs-9: Free Energy of Solvation of Methane, Concluding remarks