GPU Accelerated for Faster AMBER Simulation

AMBER is a key application in molecular dynamics used to simulate biocatalysis and the interaction between drug candidates and protein receptors. An exemplary feature of AMBER is the ability to use NVIDIA GPUs to massively accelerate complex molecular simulations. This massively enhances sampling efficiency, improves research accuracy, enables more advanced science, and speeds up the research process.

AMBER 18 Now Available in Exxact Systems

The AMBER 18 package builds on AmberTools18 by adding the pmemd program, which resembles the sander (molecular dynamics) code in AmberTools, but provides better performance on multiple CPUs, and dramatic speed improvements on GPUs.

» See all the new features

Exxact AMBER Certified GPU Systems

The main driving force behind the AMBER GPU development has been to bring supercomputer power and performance to individual desktops with an economical price, high power efficiency and designed to benefit the widest range of researchers. Exxact has teamed up with the AMBER development team to design a series of AMBER GPU computing solutions that provide the optimum price performance for AMBER users.



All Exxact AMBER systems come preinstalled with the latest version and updates. Each system is fully turnkey and are ready to run out of the box and provide guaranteed performance. This provides a solution for scientists to acquire optimal workstations and clusters for running GPU AMBER (and regular CPU AMBER simulations as well).

AMBER 16 Exxact Optimized

Exxact AMBER Certified AMBER MD Workstations and Clusters, in addition to being numerically validated using custom GPU validation suites, also come with an optimized version of AMBER 16 that has been developed in a collaboration between lead AMBER developer Ross Walker, NVIDIA and Exxact. The combination of these optimizations and Exxact hardware with NVIDIA Maxwell (GTX 980, GTX 980TI, Titan X, M40 and M60) provides performance for all AMBER PMEMD GPU simulations, explicit solvent and implicit solvent, that is between 15 and 25% faster than achievable on systems from other vendors while providing bitwise identical results.



All Exxact certified AMBER MD Workstations and Sim Clusters ordered from Dec 19th 2015 onwards ship with AMBER 16 precompiled with these optimizations and include a full benchmark report.



» Check The Exxact Performance Advantage

AMBER 16 GPU Benchmarks

Exxact AMBER Certified MD System Highlights

As the sole provider of AMBER Certified MD Systems, Exxact develops turnkey solutions in collaboration with key AMBER developers toprovide value-add systems for GPU accelerated Molecular Dynamics simulations.

• Designed to meet the requirements for atomistic molecular dynamics simulations
• Guaranteed to be optimized to meet or exceed the published performance numbers
• Preinstalled AMBER GPU computing solutions, designed in collaboration and genuinely certified by AMBER Developers
• Includes example job submission scripts, benchmarks, fully validated test suite and latest software patches for quick implementation
• Save time installing, optimizing, benchmarking and validating and instead do more science
• Fully customizable to meet your budget