NOC:Computational Chemistry and Classical Molecular Dynamics (USB)

Media Storage Type : 32 GB USB Stick

NPTEL Subject Matter Expert : Prof. B.L. Tembe

NPTEL Co-ordinating Institute : IIT Bombay

NPTEL Lecture Count : 41

NPTEL Course Size : 28 GB

NPTEL PDF Text Transcription : Available and Included

NPTEL Subtitle Transcription : Available and Included (SRT)

Lecture Titles:

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