Rycerz, K;
Bubak, M;
Ciepiela, E;
Dyk, G;
Gubala, T;
Harezlak, D;
Pawlik, M;
... Coveney, P; + view all
(2013)
Support for multiscale simulations with molecular dynamics.
In:
Procedia Computer Science.
(pp. 1116 - 1125).
![[thumbnail of 1-s2.0-S1877050913004201-main.pdf]](https://discovery.ucl.ac.uk/style/images/fileicons/application_pdf.png) Preview |
PDF
1-s2.0-S1877050913004201-main.pdf Download (2MB) |
Abstract
We present a reusable solution that supports users in combining single-scale models to create a multiscale application. Our approach applies several multiscale programming tools to allow users to compose multiscale applications using a graphical interface, and provides an easy way to execute these multiscale applications on international production infrastructures. Our solution extends the general purpose scripting approach of the GridSpace platform with simple mechanisms for accessing production resources, provided by the Application Hosting Environment (AHE). We apply our support solution to construct and execute a multiscale simulation of clay-polymer nanocomposite materials, and showcase its benefit in reducing the effort required to do a number of time-intensive user tasks. © 2013 The Authors. Published by Elsevier B.V.
| Type: | Proceedings paper |
|---|---|
| Title: | Support for multiscale simulations with molecular dynamics |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.procs.2013.05.277 |
| Additional information: | © 2014 Elsevier B.V. except certain content provided by third parties. ScienceDirect® is a registered trademark of Elsevier B.V. This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1416410 |
Archive Staff Only
 |
View Item |
