Introduction to micro & nano-scale modelling and kinetic theory – 1 ECTS

Detail: This lesson is designed to give a quick tutorial on Molecular dynamics program by using GROMACS package and the tutorial is oriented to beginners and describes the most used calculation can be done by GROMACS. Students can follow a case study on Molecular dynamics on PCM sugar alcohols and it is possible to derive the properties like melting temperature, enthalpies with a cooling/melting cycle of a PCM crystal.