Course abstract

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.