Modules / Lectures
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Sl.No Chapter Name English
1Lecture 1 : Introduction to Computational ChemistryDownload
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2Lecture 2 : Writing Simple Programs: Compilation and ExecutionDownload
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3Lecture 3 : Programming Techniques-1: Evaluating the sine functionDownload
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4Lecture 4 : Programming Techniques 2: Do loops and if statementsDownload
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5Lecture 5 : Programming Techniques 3. Roots of a quadratic equation and arraysDownload
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6Lecture 6 : Programming Techniques 4. Arrays and matricesDownload
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7Lecture 7 : Practical Session of Programming 1Download
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8Lecture 8 : Programming Techniques 5. Formats, Functions and SubroutinesDownload
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9Lecture 9 : Programming Techniques 6. Functions and Subroutines, arranging numbers in as ascending orderDownload
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10Lecture 10 : Programming Techniques 7. Functions and Subroutines, and the common statementDownload
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11Lecture 11 : Numerical Methods. Analysis of errorsDownload
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12Lecture 12 : Practical Session on Programming 2: The exponential functionDownload
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13Lecture 13 : Practical Session on Programming 3: Functions and Subroutines Download
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14Lecture 14 : Interpolation Methods 1Download
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15Lecture 15 : Interpolation Methods 2: Newton’s and Lagrange InterpolationDownload
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16Lecture 16 : Errors in interpolation, Matrix operationsDownload
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17Lecture 17 : Gauss elimination method for matrix inversionDownload
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18Lecture 18 : Matrix diagonalization, Similarity transformationsDownload
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19Lecture 19 : Matrix inversion, Matrix diagonalizationDownload
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20Lecture 20 : Curve fitting, Newton Raphson methodDownload
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21Lecture 21 : Random numbers, Numerical integration using Simpson’s ruleDownload
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22Lecture 22 : Numerical Integration and Differential Equations.Download
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23Lecture 23 : Practical Session on Programming 3: Random numbers, Simpson’s rule; Introduction to ScilabDownload
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24Lecture 24 : Scilab-2: Matrix equations and Roots of PolynomialsDownload
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25Lecture 25 : Scilab-3: Functions, Integrals, Differential Equations and graphsDownload
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26Lecture 26 : Scilab-4: Curve Fitting and Execution of Scilab programsDownload
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27Lecture 27 : Scilab-5: Legendre polynomials, Multiple plots and Curve fittingDownload
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28Lecture 28 : Scilab-6: Integral Transforms; Introduction to Molecular Dynamics (MD)Download
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29Lecture 29 : Classical Molecular Dynamics – 2, Force Fields and Equations of MotionDownload
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30Lecture 30 : Classical Molecular Dynamics – 3, Force Fields and MD AlgorithmsDownload
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31Lecture 31 : Classical MD-4 Thermodynamic Properties and Distribution Functions.Download
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32Lecture 32 : Classical MD-5, Execution of programs on liquid argonDownload
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33Lecture 33 : Molecular Dynamics using Gromacs-1Download
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34Lecture 34 : Molecular Dynamics using Gromacs-2 Simulating Liquid ArgonDownload
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35Lecture 35 : Molecular Dynamics using Gromacs-3: Installing GromacsDownload
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36Lecture 36 : Molecular Dynamics using Gromacs-4: Liquid Water: Input FilesDownload
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37Lecture 37 : Molecular Dynamics using Gromacs-5: Liquid Water: Analysis of ResultsDownload
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38Lecture 38 : Molecular Dynamics using Gromacs-6: Mixture of Water and MethanolDownload
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39Lecture 39 : Molecular Dynamics using Gromacs-7: Gromacs InstallationDownload
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40Lecture 40 : Molecular Dynamics using Gromacs-38 Simulation of s-peptideDownload
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41Lecture 41 : Molecular Dynamics using Gromacs-9: Free Energy of Solvation of Methane, Concluding remarksDownload
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