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NOC: Computational Chemistry and Classical Molecular Dynamics
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NOC: Computational Chemistry and Classical Molecular Dynamics
by Prof B L Tembe

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 numeri...

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Program Fee
FREE
About This Course

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 numeri...

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Course Curriculum
8 Sections | 41 Lecture | 19h 48min total length
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NOC: Computational Chemistry and Classical Molecular Dynamics

Week 1 Elementary Programming and Linux commands

| 02h 24min total length
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    Lecture 1 : Introduction to Computational Chemistry

    27m <?php echo $alt; ?>
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    Lecture 2 : Writing Simple Programs: Compilation and Execution

    29m <?php echo $alt; ?>
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    Lecture 3 : Programming Techniques-1: Evaluating the sine function

    28m <?php echo $alt; ?>
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    Lecture 4 : Programming Techniques 2: Do loops and if statements

    29m <?php echo $alt; ?>
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    Lecture 5 : Programming Techniques 3. Roots of a quadratic equation and arrays

    28m <?php echo $alt; ?>
NOC: Computational Chemistry and Classical Molecular Dynamics

Week 2 Programming, Array Variables, Subroutines and Numerical methods

| 02h 20min total length
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    Lecture 6 : Programming Techniques 4. Arrays and matrices

    28m <?php echo $alt; ?>
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    Lecture 7 : Practical Session of Programming 1

    27m <?php echo $alt; ?>
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    Lecture 8 : Programming Techniques 5. Formats, Functions and Subroutines

    27m <?php echo $alt; ?>
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    Lecture 9 : Programming Techniques 6

    28m <?php echo $alt; ?>
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    Lecture 10 : Programming Techniques 7

    28m <?php echo $alt; ?>
NOC: Computational Chemistry and Classical Molecular Dynamics

Week 3 Programming,Functions and Subroutines Numerical Methods Interpolation and Matrix operations

| 02h 32min total length
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    Lecture 11 : Numerical Methods. Analysis of errors

    30m <?php echo $alt; ?>
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    Lecture 12 : Practical Session on Programming 2The exponential function

    29m <?php echo $alt; ?>
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    Lecture 13 : Practical Session on Programming 3Functions and Subroutines?

    32m <?php echo $alt; ?>
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    Lecture 14 : Interpolation Methods 1

    29m <?php echo $alt; ?>
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    Lecture 15 : Interpolation Methods 2 Newtons and Lagrange Interpolation

    29m <?php echo $alt; ?>
NOC: Computational Chemistry and Classical Molecular Dynamics

Week 4 Matrix Inversion Diagonalization and Curve Fitting

| 02h 33min total length
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    Lecture 16 : Errors in interpolation, Matrix operations

    27m <?php echo $alt; ?>
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    Lecture 17 : Gauss elimination method for matrix inversion

    30m <?php echo $alt; ?>
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    Lecture 18 : Matrix diagonalization Similarity transformations

    30m <?php echo $alt; ?>
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    Lecture 19 : Matrix inversion Matrix diagonalization

    31m <?php echo $alt; ?>
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    Lecture 20 : Curve fitting Newton Raphson method

    31m <?php echo $alt; ?>
NOC: Computational Chemistry and Classical Molecular Dynamics

Week 5 Random Numbers Numerical Integration and Introduction to SCILAB

| 02h 22min total length
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    Lecture 21 : Random numbers Numerical integration using Simpsons rule

    28m <?php echo $alt; ?>
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    Lecture 22 : Numerical Integration and Differential Equations

    32m <?php echo $alt; ?>
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    Lecture 23 : Practical Session on Programming 3

    26m <?php echo $alt; ?>
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    Lecture 24 : Scilab 2 Matrix equations and Roots of Polynomials

    27m <?php echo $alt; ?>
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    Lecture 25 : Scilab 3 Functions Integrals Differential Equations and graphs

    28m <?php echo $alt; ?>
NOC: Computational Chemistry and Classical Molecular Dynamics

Week 6 Scilab Programming Curve Fitting, Graphics Integral Transforms and Introduction to Molecular Dynamics

| 02h 25min total length
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    Lecture 26 : Scilab 4 Curve Fitting and Execution of Scilab programs

    29m <?php echo $alt; ?>
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    Lecture 27 : Scilab 5? Legendre polynomials Multiple plots and Curve fitting

    28m <?php echo $alt; ?>
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    Lecture 28 : Scilab 6 Integral Transforms Introduction to Molecular Dynamics (MD)

    28m <?php echo $alt; ?>
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    Lecture 29 : Classical Molecular Dynamics 2? Force Fields and Equations of Motion

    29m <?php echo $alt; ?>
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    Lecture 30 : Classical Molecular Dynamics 3 Force Fields and MD Algorithms

    28m <?php echo $alt; ?>
NOC: Computational Chemistry and Classical Molecular Dynamics

Week 7 Molecula Dynamics Algorithms, Execution of Programs for liquid Argon and Introduction to GROMACS

| 02h 23min total length
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    Lecture 31 : Classical MD 4 Thermodynamic Properties and Distribution Functions

    27m <?php echo $alt; ?>
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    Lecture 32 : Classical MD 5 Execution of programs on liquid argon

    31m <?php echo $alt; ?>
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    Lecture 33 : Molecular Dynamics using Gromacs1

    28m <?php echo $alt; ?>
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    Lecture 34 : Molecular Dynamics using Gromacs2 Simulating Liquid Argon

    30m <?php echo $alt; ?>
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    Lecture 35 : Molecular Dynamics using Gromacs 3 Installing Gromacs

    25m <?php echo $alt; ?>
NOC: Computational Chemistry and Classical Molecular Dynamics

Week 8 GROMACS Input Files, simulations of Liquid water, water methanol mixtures,s peptide and free energy of solvation

| 02h 45min total length
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    Lecture 36 : Molecular Dynamics using Gromacs4 Liquid Water Input Files

    27m <?php echo $alt; ?>
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    Lecture 37 : Molecular Dynamics using Gromacs 5 Liquid Water Analysis of Results

    27m <?php echo $alt; ?>
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    Lecture 38 : Molecular Dynamics using Gromacs 6 Mixture of Water and Methanol

    31m <?php echo $alt; ?>
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    Lecture 39 : Molecular Dynamics using Gromacs 7Gromacs Installation

    22m <?php echo $alt; ?>
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    Lecture 40 : Molecular Dynamics using Gromacs 38 Simulation of s peptide

    27m <?php echo $alt; ?>
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    Lecture 41 : Molecular Dynamics using Gromacs 9

    27m <?php echo $alt; ?>
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