the instance type selection for NAMD simulation in Amason marketplace

From: sunyeping (sunyeping_at_aliyun.com)
Date: Mon Oct 15 2018 - 07:09:54 CDT

Dear All,

I want to try to do NAMD simulation on cloud with EC2 of Amozon marketplace.
From the webpage (https://aws.amazon.com/marketplace/pp/B06VSMMHRY) I learn that the NAMD and VMD vendor recommended EC2 instance type is g2.2xlarge, which is $0.65/hr. But I have no idea the performance of this instance for NAMD. I now have serval protein-water systems and each system contain around 3,0000 atoms. I want to do molecular dynamcis (MD) simulations on these systems with EC2 NAMD. I need to do 500 nanoseconds simulation on each of these systems. How many hours will it take using the g2.2xlarge? Is g2.2xlarge the fastest type for NAMD simulation or is there any other type which is faster and cheaper?

 Best regards Yeping Sun

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