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