By Yeo Eng Hee (Research Computing, Computer Centre) on 20 Jun, 2016
Introduction There is a relatively new class of players in the high performance computing arena, in the likes of Amazon, Microsoft …
» Study of Adsorption of Imidazole on Iron Surface Using VASP
By Dr. Kee Choon Wee and Prof. Wong Ming Wah, Richard, Department of Chemistry on 20 Jun, 2016
VASP is a suite of programs that mainly performs density functional theory based calculations (functional such as PBE, LSDA). It uses …
» Facilitating Computer Aided Drug Discovery by GPU Accelerates Molecular Dynamics Simulations
By Dr. Lee Po-Hsien (Cancer Science Institute of Singapore, NUS), Dr. Ng Ley Moy (Cancer Science Institute of Singapore, NUS) and Prof. Teh Bin Tean (Cancer Science Institute of Singapore, NUS; Laboratory of Cancer Epigenome,NCCS; Division of Cancer and Stem Cell Biology, Duke-NUS Graduate Medical School; Institute of Molecular and Cellular Biology) on 20 Jun, 2016
Computer aided drug discovery (CADD) 1 is now extensively implemented in the early stage of drug design/discovery projects. Structure-based virtual screening …
» How Well Are We Doing HPC?
By Tan Chee Chiang (Research Computing, Computer Centre) on 20 Jun, 2016
The current HPC clusters provided by Computer Centre allow the use of up to 48 CPU cores to run parallel jobs. …
» Large-Scale Parallel Computations Using NSCC Supercomputer
By Wang Junhong (Research Computing, Computer Centre) on 20 Jun, 2016
About NSCC The NSCC supercomputer, provided by the National Supercomputing Centre Singapore (NSCC), is a state-of-the-art national facility with petascale-standard computing …