Published in

American Chemical Society, Journal of Chemical Information and Modeling, 5(55), p. 909-914, 2015

DOI: 10.1021/acs.jcim.5b00086

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AceCloud: Molecular Dynamics Simulations in the Cloud

Journal article published in 2015 by Matthew J. Harvey ORCID, Gianni De Fabritiis
This paper is available in a repository.
This paper is available in a repository.

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Abstract

We present AceCloud, an on-demand service for molecular dynamics simulations. AceCloud is designed to facilitate the secure execution of large ensembles of simulations on an external cloud computing service (currently Amazon Web Services). The AceCloud client, integrated into the ACEMD molecular dynamics package, provides an easy-to-use interface that abstracts all aspects of interaction with the cloud services. This gives the user the experience that all simulations are running on their local machine, minimising the learning curve typically associated with the transition to using high performance computing services.