AceCloud: Molecular Dynamics Simulations in the Cloud

J Chem Inf Model. 2015 May 26;55(5):909-14. doi: 10.1021/acs.jcim.5b00086. Epub 2015 Apr 17.


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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Cloud Computing*
  • Computer Security
  • Molecular Dynamics Simulation*
  • Software
  • User-Computer Interface