GPU Workstations & Servers Certified for AMBER MD

We’ve developed turnkey solutions in collaboration with AMBER developers for GPU accelerated biomolecular simulations.

value propositon

Accelerated Amber MD

The latest in GPU hardware featuring NVIDIA A100, Quadro RTX, RTX 3090/3080/3070, and more to run faster AMBER MD simulations.

value propositon


Work with example job submission scripts, benchmarks, a fully validated test suite, and the latest software patches for quick implementation.

value propositon

Plug and Play

Exxact workstations and servers are fully turnkey, built to perform right out of the box so you avoid the errors of configuration and setup.

Find the Right Fit for Your Needs

Solution image
GPU Workstation for MD

Starting at


Base Specs
CPU1x Intel Xeon W
GPUUp to 2x NVIDIA RTX 3070/3080/3090 GPUs
MEM4x 8GB Memory
Solution image
Dual Intel Xeon Performance

Starting at


Base Specs
CPU2x 3rd Gen Intel Xeon Scalable (Gold)
GPUUp to 4x NVIDIA RTX 3070/3080/3090 GPUs
MEM12x 8GB Memory
STO1x 512GB SSD (OS) 1x 4TB HDD (Data)
Solution image
High-end Simulation Workstation

Starting at


Base Specs
CPU2x 3rd Gen Intel Xeon Scalable (Gold)
GPUUp to 4x NVIDIA RTX 3070/3080/3090 GPUs
MEM12x 16GB Memory
STO1x 4TB HDD (Data) 1x 512GB SSD (OS)

Not sure what you need?

Let us know what kind of project you have planned. We can help you decide.

Accomplish the impossible

AlphaFold + RoseTTAFOLD
Available now

Leverage the power of AI for protein folding in your research today.

AMBER 21 Available in Exxact Systems

The AMBER 21 package builds on AmberTools 21 by adding the pmemd program, which resembles the sander (molecular dynamics) code in AmberTools, but provides (much) better performance on multiple CPUs, and dramatic speed improvements on GPUs.

Major New Features Include:

  • Major extensions for alchemical free energy calculations using soft-core potentials
  • Reservoir and hybrid replica exchange additions
  • "Ligand" and "peptide" version of Gaussian accelerated MD
  • New interface to external force libraries with support for MB-pol simulations with MBX
  • Support for NVLINK interconnects through NCCL library, and other changes that affect parallel-GPU simulations
Virus Hilite

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 a system created to benefit the widest range of researchers. Exxact has teamed up with the AMBER development team to engineer 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, ready to run out of the box, and provides 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).
Virus Blue