Tag: Molecular Modeling

In this post, we discuss the benefits of digital technology for the circular economy, and show how businesses can implement these technologies to get the most out of them for the wellbeing of everyone.

Today, we’ll show you our open-source sample implementation of a web frontend and cloud HPC backend to support researchers using AI tools like AlphaFold for drug discovery and design.

Hpc7g is the first Amazon EC2 HPC instance offering with multiple instance sizes, but this is quite different from the experience of getting smaller instances from other non-HPC instance families. Today, we want to take a moment to explore why this is different, and how it helps.

In this post we’ll show you application performance and scaling results from Hpc7g, a new instance powered by AWS Graviton3E across a wide range of HPC workloads and disciplines.

This three-part series of posts cover the price performance characteristics of running GROMACS on Amazon Elastic Compute Cloud (Amazon EC2) GPU instances. Part 1 covered some background no GROMACS and how it utilizes GPUs for acceleration. Part 2 covered the price performance of GROMACS on a particular GPU instance family running on a single instance. […]

This three-part series of posts cover the price performance characteristics of running GROMACS on Amazon Elastic Compute Cloud (Amazon EC2) GPU instances. Part 1 covered some background no GROMACS and how it utilizes GPUs for acceleration. This post (Part 2) covers the price performance of GROMACS on a particular GPU instance family running on a […]

Comparing the performance of real applications across different Amazon Elastic Compute Cloud (Amazon EC2) instance types is the best way we’ve found for finding optimal configurations for HPC applications here at AWS. Previously, we wrote about price-performance optimizations for GROMACS that showed how the GROMACS molecular dynamics simulation runs on single instances, and how it […]

Molecular dynamics (MD) is a simulation method for analyzing the movement and tracing trajectories of atoms and molecules where the dynamics of a system evolve over time. MD simulations are used across various domains such as material sciences, biochemistry, biophysics and are typically used in two broad ways to study a system. The importance of […]