Speaker
Cliffton Masedi
(University of Limpopo)
Description
Molecular dynamics (MD) is a computer simulation method for studying the physical movements of atoms and molecules. The MD method can assist one in obtaining the static quantities and dynamic quantities. This method gives a route to dynamical properties of the system: transport coefficients, time-dependent responses to perturbations, rheological properties and spectra. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic evolution of the system. The DL_POLY Code parallel molecular dynamics simulation package will be utilised for exploration of such properties of molecular systems.
Primary authors
Cliffton Masedi
(University of Limpopo)
Kenneth Kgatwane
(University of Limpopo)
Dr
Tshegofatso Phaahla
(Materials Modelling Centre)
Donald Hlungwani
(University of Limpopo)
