Description
This one day workshop is intended for undergraduate project students, postgraduate students, postdoctoral researchers and researchers who are familiar with the field of Molecular Dynamics (MD) and want to employ state-of-the art methodology based on the density functional theory to understand bulk materials properties, surface science and heterogeneous catalysis phenomena. Molecular dynamics 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.
Mr
Cliffton Masedi
(CSIR/CHPC), Dr
Raesibe Sylvia Ledwaba
(University of Limpopo)
07/12/2017, 13:30
Workshops
Workshop/BoF proposal
Proposal for a Tutorial at 2017 CHPC National Meeting
Title: “Setting Up Basic Molecular Dynamics (MD) Calculations at CHPC Using DL_POLY Code”
Lecturer(s): 1. Sylvia Ledwaba, University of Limpopo, raesibe.ledwaba@ul.ac.za
2. Cliffton Masedi, University of Limpopo/CSIR, cmasedi@csir.co.za
Description:
Molecular dynamics (MD) is a computer simulation method for studying the...
