AceCloud: Molecular Dynamics Simulations in the Cloud | Zendy

M J Harvey | Zendy; Gianni De Fabritiis | Zendy

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AceCloud: Molecular Dynamics Simulations in the Cloud

Author(s) -

M J Harvey,

Gianni De Fabritiis

Publication year - 2015

Publication title -

journal of chemical information and modeling

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.24

H-Index - 160

eISSN - 1549-960X

pISSN - 1549-9596

DOI - 10.1021/acs.jcim.5b00086

Subject(s) - cloud computing , computer science , molecular dynamics , web service , service (business) , interface (matter) , dynamics (music) , distributed computing , human–computer interaction , world wide web , operating system , physics , chemistry , computational chemistry , economy , bubble , maximum bubble pressure method , acoustics , economics

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, minimizing the learning curve typically associated with the transition to using high performance computing services.

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