Macs in Chemistry

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Molecular Modeling in the Cloud


I came across this website recently, describing efforts to harness cloud computational resources.

The use of advanced molecular simulation techniques often comes with additional computational and software requirements. Running molecular simulation and analysis tasks in the Cloud can significantly lower the barriers to use of advanced simulation methods and provides a cost-effective and practical solution for many molecular modeling tasks and for small and moderate size molecular dynamics simulations.

There are detailed instructions for accessing Amazon web services EC2, both GPU and CPU hardware.

We have adapted our molecular modeling applications NAMD, VMD, and associated tools to operate within the Amazon Web Servers (AWS) Elastic Compute Cloud (EC2) platform, enabling popular research workflows such as MDFF structure refinment and QwikMD simulation protocols to be run remotely by scientists all over the globe, with no need for investment in local computing resources and a reduced requirement for expertise in high performance computing technologies.

Well worth a browse.

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