This course introduces learners to elementary programming and numerical methods that are useful to solve problems in chemistry. These methods are useful for understanding molecular structures as well as condensed media such as liquids and solutions. For rapid calculations, the public domain software Scilab is used and applications to several numerical methods relevant to chemistry are discussed. Basic mathematical background is provided wherever necessary. Classical molecular dynamics simulations are performed using the public domain software gromacs
Lecture 1 : Introduction to Computational Chemistry
27mLecture 2 : Writing Simple Programs: Compilation and Execution
29mLecture 3 : Programming Techniques-1: Evaluating the sine function
28mLecture 4 : Programming Techniques 2: Do loops and if statements
29mLecture 5 : Programming Techniques 3. Roots of a quadratic equation and arrays
28mLecture 6 : Programming Techniques 4. Arrays and matrices
28mLecture 7 : Practical Session of Programming 1
27mLecture 8 : Programming Techniques 5. Formats, Functions and Subroutines
27mLecture 9 : Programming Techniques 6
28mLecture 10 : Programming Techniques 7
28mLecture 11 : Numerical Methods. Analysis of errors
30mLecture 12 : Practical Session on Programming 2The exponential function
29mLecture 13 : Practical Session on Programming 3Functions and Subroutines?
32mLecture 14 : Interpolation Methods 1
29mLecture 15 : Interpolation Methods 2 Newtons and Lagrange Interpolation
29mLecture 16 : Errors in interpolation, Matrix operations
27mLecture 17 : Gauss elimination method for matrix inversion
30mLecture 18 : Matrix diagonalization Similarity transformations
30mLecture 19 : Matrix inversion Matrix diagonalization
31mLecture 20 : Curve fitting Newton Raphson method
31mLecture 21 : Random numbers Numerical integration using Simpsons rule
28mLecture 22 : Numerical Integration and Differential Equations
32mLecture 23 : Practical Session on Programming 3
26mLecture 24 : Scilab 2 Matrix equations and Roots of Polynomials
27mLecture 25 : Scilab 3 Functions Integrals Differential Equations and graphs
28mLecture 26 : Scilab 4 Curve Fitting and Execution of Scilab programs
29mLecture 27 : Scilab 5? Legendre polynomials Multiple plots and Curve fitting
28mLecture 28 : Scilab 6 Integral Transforms Introduction to Molecular Dynamics (MD)
28mLecture 29 : Classical Molecular Dynamics 2? Force Fields and Equations of Motion
29mLecture 30 : Classical Molecular Dynamics 3 Force Fields and MD Algorithms
28mLecture 31 : Classical MD 4 Thermodynamic Properties and Distribution Functions
27mLecture 32 : Classical MD 5 Execution of programs on liquid argon
31mLecture 33 : Molecular Dynamics using Gromacs1
28mLecture 34 : Molecular Dynamics using Gromacs2 Simulating Liquid Argon
30mLecture 35 : Molecular Dynamics using Gromacs 3 Installing Gromacs
25mLecture 36 : Molecular Dynamics using Gromacs4 Liquid Water Input Files
27mLecture 37 : Molecular Dynamics using Gromacs 5 Liquid Water Analysis of Results
27mLecture 38 : Molecular Dynamics using Gromacs 6 Mixture of Water and Methanol
31mLecture 39 : Molecular Dynamics using Gromacs 7Gromacs Installation
22mLecture 40 : Molecular Dynamics using Gromacs 38 Simulation of s peptide
27mLecture 41 : Molecular Dynamics using Gromacs 9
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