Learn · Computational Chemistry and Classical Molecular Dynamics

Lecture 2 of 41Week 1 : Elementary Programming and Linux commands

Lecture 2 : Writing Simple Programs: Compilation and Execution

Prof. B. L. Tembe · IIT Bombay

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From
Computational Chemistry and Classical Molecular Dynamics, IIT Bombay (at NPTEL)
Licence
CC BY-NC-SA, as NPTEL states it. Non-commercial use only.
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NPTEL states: "Distributed under Creative Commons Attribution-ShareAlike / CC BY - NC - SA", beside a BY-NC-SA badge.
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All the lectures

  1. Lecture 1 : Introduction to Computational Chemistry Video
  2. Lecture 2 : Writing Simple Programs: Compilation and Execution Video
  3. Lecture 3 : Programming Techniques-1: Evaluating the sine function Video
  4. Lecture 4 : Programming Techniques 2: Do loops and if statements Video
  5. Lecture 5 : Programming Techniques 3. Roots of a quadratic equation and arrays Video
  6. Lecture 6 : Programming Techniques 4. Arrays and matrices Video
  7. Lecture 7 : Practical Session of Programming 1 Video
  8. Lecture 8 : Programming Techniques 5. Formats, Functions and Subroutines Video
  9. Lecture 9 : Programming Techniques 6. Functions and Subroutines, arranging numbers in as ascending order Video
  10. Lecture 10 : Programming Techniques 7. Functions and Subroutines, and the common statement Video
  11. Lecture 11 : Numerical Methods. Analysis of errors Video
  12. Lecture 12 : Practical Session on Programming 2: The exponential function Video
  13. Lecture 13 : Practical Session on Programming 3: Functions and Subroutines Video
  14. Lecture 14 : Interpolation Methods 1 Video
  15. Lecture 15 : Interpolation Methods 2: Newton's and Lagrange Interpolation Video
  16. Lecture 16 : Errors in interpolation, Matrix operations Video
  17. Lecture 17 : Gauss elimination method for matrix inversion Video
  18. Lecture 18 : Matrix diagonalization, Similarity transformations Video
  19. Lecture 19 : Matrix inversion, Matrix diagonalization Video
  20. Lecture 20 : Curve fitting, Newton Raphson method Video
  21. Lecture 21 : Random numbers, Numerical integration using Simpson's rule Video
  22. Lecture 22 : Numerical Integration and Differential Equations. Video
  23. Lecture 23 : Practical Session on Programming 3: Random numbers, Simpson's rule; Introduction to Scilab Video
  24. Lecture 24 : Scilab-2: Matrix equations and Roots of Polynomials Video
  25. Lecture 25 : Scilab-3: Functions, Integrals, Differential Equations and graphs Video
  26. Lecture 26 : Scilab-4: Curve Fitting and Execution of Scilab programs Video
  27. Lecture 27 : Scilab-5: Legendre polynomials, Multiple plots and Curve fitting Video
  28. Lecture 28 : Scilab-6: Integral Transforms; Introduction to Molecular Dynamics (MD) Video
  29. Lecture 29 : Classical Molecular Dynamics - 2, Force Fields and Equations of Motion Video
  30. Lecture 30 : Classical Molecular Dynamics - 3, Force Fields and MD Algorithms Video
  31. Lecture 31 : Classical MD-4 Thermodynamic Properties and Distribution Functions. Video
  32. Lecture 32 : Classical MD-5, Execution of programs on liquid argon Video
  33. Lecture 33 : Molecular Dynamics using Gromacs-1 Video
  34. Lecture 34 : Molecular Dynamics using Gromacs-2 Simulating Liquid Argon Video
  35. Lecture 35 : Molecular Dynamics using Gromacs-3: Installing Gromacs Video
  36. Lecture 36 : Molecular Dynamics using Gromacs-4: Liquid Water: Input Files Video
  37. Lecture 37 : Molecular Dynamics using Gromacs-5: Liquid Water: Analysis of Results Video
  38. Lecture 38 : Molecular Dynamics using Gromacs-6: Mixture of Water and Methanol Video
  39. Lecture 39 : Molecular Dynamics using Gromacs-7: Gromacs Installation Video
  40. Lecture 40 : Molecular Dynamics using Gromacs-38 Simulation of s-peptide Video
  41. Lecture 41 : Molecular Dynamics using Gromacs-9: Free Energy of Solvation of Methane, Concluding remarks Video