NOC: Computational Chemistry and Classical Molecular Dynamics - Study24x7
NOC: Computational Chemistry and Classical Molecular Dynamics

Prof B L Tembe

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NOC: Computational Chemistry and Classical Molecular Dynamics

NOC: Computational Chemistry and Classical Molecul..

Validity Unlimited NOC: Computational Chemistry and Classical Molecular Dynamics All Level NOC: Computational Chemistry and Classical Molecular Dynamics English

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Free

Description

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

Includes

  • NOC: Computational Chemistry and Classical Molecular Dynamics Total 8 Modules
  • NOC: Computational Chemistry and Classical Molecular Dynamics 41 Videos
  • NOC: Computational Chemistry and Classical Molecular Dynamics Downloadable on mobile
  • NOC: Computational Chemistry and Classical Molecular Dynamics Published on 25 July, 2019

Course Content

Week 1 Elementary Programming and Linux commands

NOC: Computational Chemistry and Classical Molecular Dynamics
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    Lecture 1 : Introduction to Computational Chemistry

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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

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

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

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Week 2 Programming, Array Variables, Subroutines and Numerical methods

NOC: Computational Chemistry and Classical Molecular Dynamics
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    Lecture 6 : Programming Techniques 4. Arrays and matrices

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    Lecture 7 : Practical Session of Programming 1

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    Lecture 8 : Programming Techniques 5. Formats, Functions and Subroutines

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    Lecture 9 : Programming Techniques 6

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    Lecture 10 : Programming Techniques 7

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

NOC: Computational Chemistry and Classical Molecular Dynamics
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    Lecture 11 : Numerical Methods. Analysis of errors

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    Lecture 12 : Practical Session on Programming 2The exponential function

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    Lecture 13 : Practical Session on Programming 3Functions and Subroutines?

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    Lecture 14 : Interpolation Methods 1

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    Lecture 15 : Interpolation Methods 2 Newtons and Lagrange Interpolation

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Week 4 Matrix Inversion Diagonalization and Curve Fitting

NOC: Computational Chemistry and Classical Molecular Dynamics
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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

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    Lecture 19 : Matrix inversion Matrix diagonalization

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    Lecture 20 : Curve fitting Newton Raphson method

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Week 5 Random Numbers Numerical Integration and Introduction to SCILAB

NOC: Computational Chemistry and Classical Molecular Dynamics
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    Lecture 21 : Random numbers Numerical integration using Simpsons rule

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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; ?>

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

NOC: Computational Chemistry and Classical Molecular Dynamics
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    Lecture 26 : Scilab 4 Curve Fitting and Execution of Scilab programs

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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

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    Lecture 30 : Classical Molecular Dynamics 3 Force Fields and MD Algorithms

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

NOC: Computational Chemistry and Classical Molecular Dynamics
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    Lecture 31 : Classical MD 4 Thermodynamic Properties and Distribution Functions

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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; ?>

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

NOC: Computational Chemistry and Classical Molecular Dynamics
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    Lecture 36 : Molecular Dynamics using Gromacs4 Liquid Water Input Files

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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

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    Lecture 41 : Molecular Dynamics using Gromacs 9

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