TY  - JOUR
A1  - Groen, D
A1  - Bhati, A
A1  - Suter, JJ
A1  - Hetherington, J
A1  - Zasada, SJ
A1  - Coveney, PV
JF  - Computer Physics Communications
UR  - http://dx.doi.org/10.1016/j.cpc.2016.05.020
N2  - 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.
ID  - discovery1503394
N1  - © 2016 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
Y1  - 2015/05/30/
AV  - public
TI  - FabSim: facilitating computational research through automation on large-scale and distributed e-infrastructures
ER  -