Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 207, Issue -, Pages 375-385Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2016.05.020
Keywords
Automation; Workflows; Distributed computing; Software; Bloodflow modelling; Molecular dynamics; Multiscale modelling; Clay-polymer nanocomposites
Funding
- EU [261507, 287703, 270089, 269978, 671564]
- EPSRC [EP/I017909/1, EP/F00521/1, EP/E045111/1, EP/I017763/1]
- Qatar National Research Fund [09-260-1-048]
- MRC Bioinformatics project [MR/L016311/1]
- UCL Provost
- INLAKS Foundation Scholarship
- UCL Overseas Research Studentship Award
- UK Consortium on Mesoscopic Engineering Sciences [EP/L00030X/1]
- EPSRC [EP/E045111/1, EP/L00030X/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/L00030X/1, EP/E045111/1] Funding Source: researchfish
Ask authors/readers for more resources
We present FabSim, a toolkit developed to simplify a range of computational tasks for researchers in diverse disciplines. FabSim is flexible, adaptable, and allows users to perform a wide range of tasks with ease. It also provides a systematic way to automate the use of resources, including HPC and distributed machines, and to make tasks easier to repeat by recording contextual information. To demonstrate this, we present three use cases where FabSim has enhanced our research productivity. These include simulating cerebrovascular bloodflow, modelling clay-polymer nanocomposites across multiple scales, and calculating ligand-protein binding affinities.
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