Modules / Lectures
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Sl.No Chapter Name English
1Lecture 1 : Introduction to Computational ChemistryPDF unavailable
2Lecture 2 : Writing Simple Programs: Compilation and ExecutionPDF unavailable
3Lecture 3 : Programming Techniques-1: Evaluating the sine functionPDF unavailable
4Lecture 4 : Programming Techniques 2: Do loops and if statementsPDF unavailable
5Lecture 5 : Programming Techniques 3. Roots of a quadratic equation and arraysPDF unavailable
6Lecture 6 : Programming Techniques 4. Arrays and matricesPDF unavailable
7Lecture 7 : Practical Session of Programming 1PDF unavailable
8Lecture 8 : Programming Techniques 5. Formats, Functions and SubroutinesPDF unavailable
9Lecture 9 : Programming Techniques 6. Functions and Subroutines, arranging numbers in as ascending orderPDF unavailable
10Lecture 10 : Programming Techniques 7. Functions and Subroutines, and the common statementPDF unavailable
11Lecture 11 : Numerical Methods. Analysis of errorsPDF unavailable
12Lecture 12 : Practical Session on Programming 2: The exponential functionPDF unavailable
13Lecture 13 : Practical Session on Programming 3: Functions and Subroutines PDF unavailable
14Lecture 14 : Interpolation Methods 1PDF unavailable
15Lecture 15 : Interpolation Methods 2: Newton’s and Lagrange InterpolationPDF unavailable
16Lecture 16 : Errors in interpolation, Matrix operationsPDF unavailable
17Lecture 17 : Gauss elimination method for matrix inversionPDF unavailable
18Lecture 18 : Matrix diagonalization, Similarity transformationsPDF unavailable
19Lecture 19 : Matrix inversion, Matrix diagonalizationPDF unavailable
20Lecture 20 : Curve fitting, Newton Raphson methodPDF unavailable
21Lecture 21 : Random numbers, Numerical integration using Simpson’s rulePDF unavailable
22Lecture 22 : Numerical Integration and Differential Equations.PDF unavailable
23Lecture 23 : Practical Session on Programming 3: Random numbers, Simpson’s rule; Introduction to ScilabPDF unavailable
24Lecture 24 : Scilab-2: Matrix equations and Roots of PolynomialsPDF unavailable
25Lecture 25 : Scilab-3: Functions, Integrals, Differential Equations and graphsPDF unavailable
26Lecture 26 : Scilab-4: Curve Fitting and Execution of Scilab programsPDF unavailable
27Lecture 27 : Scilab-5: Legendre polynomials, Multiple plots and Curve fittingPDF unavailable
28Lecture 28 : Scilab-6: Integral Transforms; Introduction to Molecular Dynamics (MD)PDF unavailable
29Lecture 29 : Classical Molecular Dynamics – 2, Force Fields and Equations of MotionPDF unavailable
30Lecture 30 : Classical Molecular Dynamics – 3, Force Fields and MD AlgorithmsPDF unavailable
31Lecture 31 : Classical MD-4 Thermodynamic Properties and Distribution Functions.PDF unavailable
32Lecture 32 : Classical MD-5, Execution of programs on liquid argonPDF unavailable
33Lecture 33 : Molecular Dynamics using Gromacs-1PDF unavailable
34Lecture 34 : Molecular Dynamics using Gromacs-2 Simulating Liquid ArgonPDF unavailable
35Lecture 35 : Molecular Dynamics using Gromacs-3: Installing GromacsPDF unavailable
36Lecture 36 : Molecular Dynamics using Gromacs-4: Liquid Water: Input FilesPDF unavailable
37Lecture 37 : Molecular Dynamics using Gromacs-5: Liquid Water: Analysis of ResultsPDF unavailable
38Lecture 38 : Molecular Dynamics using Gromacs-6: Mixture of Water and MethanolPDF unavailable
39Lecture 39 : Molecular Dynamics using Gromacs-7: Gromacs InstallationPDF unavailable
40Lecture 40 : Molecular Dynamics using Gromacs-38 Simulation of s-peptidePDF unavailable
41Lecture 41 : Molecular Dynamics using Gromacs-9: Free Energy of Solvation of Methane, Concluding remarksPDF unavailable


Sl.No Language Book link
1EnglishNot Available
2BengaliNot Available
3GujaratiNot Available
4HindiNot Available
5KannadaNot Available
6MalayalamNot Available
7MarathiNot Available
8TamilNot Available
9TeluguNot Available