Molecular Dynamics Simulations on the Cloud

AceCloud: Access Cloud Molecular Dynamics Simulations

Molecular dynamics simulations are no longer limited by your in-house compute resources. With AceCloud, you can easily run cloud molecular dynamics simulations with any number of concurrent runs (two to hundreds) on Amazon Web Services (AWS) .

AceCloud minimizes the learning curve associated with cloud computing as its interface abstracts all interactions with the supporting cloud computing infrastructure. It emulates the experience of running cloud molecular dynamics locally on one’s own machine.

This software provides transparent execution of ACEMD (Amber, Charmm inputs) and Gromacs MD simulations. It has a built in mechanism by which the user may run arbitrary code (such as NAMD and Amber) on an AceCloud instance.

AceCloud complies with the major industrial security standards. Read our blog post entry to know more.

How does it work?

Execute on local machine
myworkstation> acemd input.conf

Execute on your AWS account
myworkstation> acecloud --submit .

Check status of remote simulations
myworkstation> acecloud --status

Retrieve simulation results
myworkstation> acecloud --retrieve

We also provide an easy step-by-step guide to set up and run AceCloud here.



Pay what you use.


Scale dynamically to hundreds of concurrent simulations

Easy to use

A Linux client performs all interactions with AWS. It’s like running it on your workstation.

More resources

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alejandroAceCloud: Access Cloud Molecular Dynamics Simulations