Computational Chemistry and Classical Molecular Dynamics

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. Installation procedures as well explicit calculations are demonstrated. All these calculations can be performed on a personal computer.

Week 1-Lecture 1.
Week 1-Lecture 2.
Week 1-Lecture 3.
Week 1-Lecture 4.
Week 1-Lecture 5.
Week 2-Lecture 6.
Week 2-Lecture 7.
Week 2-Lecture 8.
Week 2-Lecture 9.
Week 2-Lecture 10.
Week 3-Lecture 11.
Week 3-Lecture 12.
Week 3-Lecture 13.
Week 3-Lecture 14.
Week 3-Lecture 15.
Week 4-Lecture 16.
Week 4-Lecture 17.
Week 4-Lecture 18.
Week 4-Lecture 19.
Week 4-Lecture 20.
Week 5-Lecture 21.
Week 5-Lecture 22.
Week 5-Lecture 23.
Week 5-Lecture 24.
Week 5-Lecture 25.
Week 6-Lecture 26.
Week 6-Lecture 27.
Week 6-Lecture 28.
Week 6-Lecture 29.
Week 6-Lecture 30.
Week 7-Lecture 31.
Week 7-Lecture 32.
Week 7-Lecture 33.
Week 7-Lecture 34.
Week 7-Lecture 35.
Week 8-Lecture 36.
Week 8-Lecture 37.
Week 8-Lecture 38.
Week 8-Lecture 39.
Week 8-Lecture 40.
Week 8-Lecture 41.