# Computational Chemistry and Classical Molecular Dynamics

- Institution: IIT Bombay
- Department: Chemistry and Biochemistry
- Teacher: Prof. B. L. Tembe
- Level: Undergraduate
- Language: English
- Subjects: Chemistry
- Source: [NPTEL](https://nptel.ac.in/courses/104101095)
- Licence: [CC BY-NC-SA](https://nptel.ac.in/faq) (Non-commercial use only.)
- Syllabus: [at the source](https://nptel.ac.in/courses/104101095)
- Who can watch: Tweens profiles and older (sources give no ratings; placed by Invisible Network from the source's own words)

## Lectures

1. [Lecture 1 : Introduction to Computational Chemistry](https://invisiblenetwork.ai/learn/nptel/104101095/09364f5779d2) (Video)
2. [Lecture 2 : Writing Simple Programs: Compilation and Execution](https://invisiblenetwork.ai/learn/nptel/104101095/136ee8f7c769) (Video)
3. [Lecture 3 : Programming Techniques-1: Evaluating the sine function](https://invisiblenetwork.ai/learn/nptel/104101095/53a4c9b04fb4) (Video)
4. [Lecture 4 : Programming Techniques 2: Do loops and if statements](https://invisiblenetwork.ai/learn/nptel/104101095/98ac5cd9fdbd) (Video)
5. [Lecture 5 : Programming Techniques 3. Roots of a quadratic equation and arrays](https://invisiblenetwork.ai/learn/nptel/104101095/9e45f7e8ac37) (Video)
6. [Lecture 6 : Programming Techniques 4. Arrays and matrices](https://invisiblenetwork.ai/learn/nptel/104101095/6666091a04a4) (Video)
7. [Lecture 7 : Practical Session of Programming 1](https://invisiblenetwork.ai/learn/nptel/104101095/3af13d2d05d0) (Video)
8. [Lecture 8 : Programming Techniques 5. Formats, Functions and Subroutines](https://invisiblenetwork.ai/learn/nptel/104101095/62096d66e462) (Video)
9. [Lecture 9 : Programming Techniques 6. Functions and Subroutines, arranging numbers in as ascending order](https://invisiblenetwork.ai/learn/nptel/104101095/02b7b72b256b) (Video)
10. [Lecture 10 : Programming Techniques 7. Functions and Subroutines, and the common statement](https://invisiblenetwork.ai/learn/nptel/104101095/b535b657feba) (Video)
11. [Lecture 11 : Numerical Methods. Analysis of errors](https://invisiblenetwork.ai/learn/nptel/104101095/d8bb1db0bb0f) (Video)
12. [Lecture 12 : Practical Session on Programming 2: The exponential function](https://invisiblenetwork.ai/learn/nptel/104101095/8cd533ab16c9) (Video)
13. [Lecture 13 : Practical Session on Programming 3: Functions and Subroutines](https://invisiblenetwork.ai/learn/nptel/104101095/eaf933cf7200) (Video)
14. [Lecture 14 : Interpolation Methods 1](https://invisiblenetwork.ai/learn/nptel/104101095/312987d83e9a) (Video)
15. [Lecture 15 : Interpolation Methods 2: Newton's and Lagrange Interpolation](https://invisiblenetwork.ai/learn/nptel/104101095/8b92c65195ab) (Video)
16. [Lecture 16 : Errors in interpolation, Matrix operations](https://invisiblenetwork.ai/learn/nptel/104101095/24424bfe87c9) (Video)
17. [Lecture 17 : Gauss elimination method for matrix inversion](https://invisiblenetwork.ai/learn/nptel/104101095/7b07e6e422e6) (Video)
18. [Lecture 18 : Matrix diagonalization, Similarity transformations](https://invisiblenetwork.ai/learn/nptel/104101095/3c00ca382e59) (Video)
19. [Lecture 19 : Matrix inversion, Matrix diagonalization](https://invisiblenetwork.ai/learn/nptel/104101095/41f528ac558b) (Video)
20. [Lecture 20 : Curve fitting, Newton Raphson method](https://invisiblenetwork.ai/learn/nptel/104101095/97c6429333e3) (Video)
21. [Lecture 21 : Random numbers, Numerical integration using Simpson's rule](https://invisiblenetwork.ai/learn/nptel/104101095/26409897aa3a) (Video)
22. [Lecture 22 : Numerical Integration and Differential Equations.](https://invisiblenetwork.ai/learn/nptel/104101095/534297db27bc) (Video)
23. [Lecture 23 : Practical Session on Programming 3: Random numbers, Simpson's rule; Introduction to Scilab](https://invisiblenetwork.ai/learn/nptel/104101095/cb6e5dc18fe3) (Video)
24. [Lecture 24 : Scilab-2: Matrix equations and Roots of Polynomials](https://invisiblenetwork.ai/learn/nptel/104101095/7c619f840c3a) (Video)
25. [Lecture 25 : Scilab-3: Functions, Integrals, Differential Equations and graphs](https://invisiblenetwork.ai/learn/nptel/104101095/63be36a6f6c3) (Video)
26. [Lecture 26 : Scilab-4: Curve Fitting and Execution of Scilab programs](https://invisiblenetwork.ai/learn/nptel/104101095/e834c9dc503a) (Video)
27. [Lecture 27 : Scilab-5: Legendre polynomials, Multiple plots and Curve fitting](https://invisiblenetwork.ai/learn/nptel/104101095/13b1d15c68c7) (Video)
28. [Lecture 28 : Scilab-6: Integral Transforms; Introduction to Molecular Dynamics (MD)](https://invisiblenetwork.ai/learn/nptel/104101095/79321161f25a) (Video)
29. [Lecture 29 : Classical Molecular Dynamics - 2, Force Fields and Equations of Motion](https://invisiblenetwork.ai/learn/nptel/104101095/36142b8b18f7) (Video)
30. [Lecture 30 : Classical Molecular Dynamics - 3, Force Fields and MD Algorithms](https://invisiblenetwork.ai/learn/nptel/104101095/17da3ae8bad5) (Video)
31. [Lecture 31 : Classical MD-4 Thermodynamic Properties and Distribution Functions.](https://invisiblenetwork.ai/learn/nptel/104101095/2cd63ae607ad) (Video)
32. [Lecture 32 : Classical MD-5, Execution of programs on liquid argon](https://invisiblenetwork.ai/learn/nptel/104101095/0391fe5b6319) (Video)
33. [Lecture 33 : Molecular Dynamics using Gromacs-1](https://invisiblenetwork.ai/learn/nptel/104101095/ae7ad4193367) (Video)
34. [Lecture 34 : Molecular Dynamics using Gromacs-2 Simulating Liquid Argon](https://invisiblenetwork.ai/learn/nptel/104101095/73aec6aa073c) (Video)
35. [Lecture 35 : Molecular Dynamics using Gromacs-3: Installing Gromacs](https://invisiblenetwork.ai/learn/nptel/104101095/9e1b38f96ae3) (Video)
36. [Lecture 36 : Molecular Dynamics using Gromacs-4: Liquid Water: Input Files](https://invisiblenetwork.ai/learn/nptel/104101095/dc15d5f489a4) (Video)
37. [Lecture 37 : Molecular Dynamics using Gromacs-5: Liquid Water: Analysis of Results](https://invisiblenetwork.ai/learn/nptel/104101095/2729e8ce4669) (Video)
38. [Lecture 38 : Molecular Dynamics using Gromacs-6: Mixture of Water and Methanol](https://invisiblenetwork.ai/learn/nptel/104101095/dc12b7053239) (Video)
39. [Lecture 39 : Molecular Dynamics using Gromacs-7: Gromacs Installation](https://invisiblenetwork.ai/learn/nptel/104101095/17d794d04ec1) (Video)
40. [Lecture 40 : Molecular Dynamics using Gromacs-38 Simulation of s-peptide](https://invisiblenetwork.ai/learn/nptel/104101095/7ed4a7514841) (Video)
41. [Lecture 41 : Molecular Dynamics using Gromacs-9: Free Energy of Solvation of Methane, Concluding remarks](https://invisiblenetwork.ai/learn/nptel/104101095/cd76b4d64859) (Video)