Macs in Chemistry

Insanely Great Science

cloud computing

Mac OS now available on AWS


Amazon’s cloud division announced the availability of new virtual computing instances for software developers that run Apple’s MacOS operating system. They will be using Apple’s Mac Mini computers, featuring Intel Core i7 chips, to deliver EC2 virtual-computing instances with MacOS.

Powered by Mac mini hardware and the AWS Nitro System, you can use Amazon EC2 Mac instances to build, test, package, and sign Xcode applications for the Apple platform including macOS, iOS, iPadOS, tvOS, watchOS, and Safari. The instances feature an 8th generation, 6-core Intel Core i7 (Coffee Lake) processor running at 3.2 GHz, with Turbo Boost up to 4.6 GHz. There’s 32 GiB of memory and access to other AWS services including Amazon Elastic Block Store (EBS), Amazon FSx for Windows File Server, Amazon Simple Storage Service (S3), AWS Systems Manager, and so forth.

Full details of how to access it are here.

Apple M1 Chip – EC2 Mac instances with the Apple M1 chip are already in the works, and planned for 2021.

In further news an AWS engineer puts Windows 10 on Arm on Apple Mac M1 – and it thrashes Surface Pro X


SAMSON 2020 R3


A really interesting update to Samson

SAMSON is a software platform for computational nanoscience. Its generic, open architecture makes it suitable for material science, life science, physics, electronics, chemistry, and even education. The SAMSON application and the SAMSON SDK are developed by the OneAngstrom led by Stephane Redon. SAMSON stands for "Software for Adaptive Modeling and Simulation Of Nanosystems".

One of the most exciting features of SAMSON 2020 R3 is the introduction of cloud computing capabilities. In many design situations, a local computer might have too little processing power to perform advanced calculations (e.g. high-throughput screening, some molecular dynamics simulations, etc.). The latest update introduces the possibility to perform cloud calculations directly from SAMSON.

From the users’ point of view, this means it will now be possible to use some cloud-enabled SAMSON extensions to perform calculations in the cloud with a unified, integrated approach, and focus on science. An obvious immediate advantage is the access to raw computing power (based on existing and upcoming computing hardware), the possibility to run many jobs in parallel, compare numerical experiments, perform long calculations while still being able to use your desktop/laptop.


The full release note are here.


Siri voice control of cloud computing

In this screencast BioTeam shows how it can orchestrate an Accelrys Pipeline Pilot experiment running on a remote cloud (BT Compute) via Apple iOS Siri voice control.