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 …
» Risk Mitigation in Underground Constructions via Numerical Analysis
By Dr. Yuepeng Dong, Singapore-MIT Alliance for Research and Technology on 25 Feb, 2016
Introduction Underground constructions are used worldwide for urban development such as subway systems, basements for high-rise buildings, and underground carparks and …
» More Productive Use of Linux Command Line
By Wang Junhong, Research Computing, Computer Centre on 25 Feb, 2016
Naming of Files and Folders Do not name your files and folders in Linux platform using special symbols like blank space, …
» Running Gaussian 09 Jobs More Efficiently
By Zhang Xinhuai, Research Computing, Computer Centre on 25 Feb, 2016
Gaussian 09 Revision D.01 is now available in the HPC systems. With the current LSF job scheduler configuration and the hardware …
» R speedup with Intel MK
By Sundy Wiliam Yaputra on 25 Feb, 2016
The release of R-3.2.0 on April 2015 revealed some major improvement compared to previous version. Some of these changes are: Performance …
» Computational Fluid dynamics of fetal right ventricle based on patient-specific ultrasound images
By Hadi Wiputra, Yap Choon Hwai, Department of Biomedical Engineering on 24 Feb, 2016
For the full details of the study, please refer to published paper here. INTRODUCTION Congenital cardiovascular diseases affects between 0.6-1.9% of …
» 2015 HPC Review – The Influence of Big Data
By Tan Chee Chiang, Research Computing, Computer Centre on 24 Feb, 2016
In last year’s review, I talked about the emergence of new data-centric research and requirements. This round I will look at …