GPU Workstations & Servers Optimized for NAMD Simulations

Getting your MD simulations done faster shouldn’t cost a fortune. Our NAMD Optimized GPU Workstations start at $4,300.

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GPU Accelerated MD

Exxact Features the latest GPU hardware featuring NVIDIA A100, RTX 3090/3080/3070, TITAN RTX, Quadro RTX 8000 and more to run faster simulations.

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Platform Flexibility

Every GPU system we build is customized for each customer, and cross-compatible with many popular MD simulation suites.

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Do More Science!

Exxact systems are fully validated and tested, built to the highest standards, and ships with a standard 3 year warranty.

NAMD Optimized* GPU Systems for Molecular Dynamics

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GPU Workstation for MD

Starting at


Base Specs
CPU1x Intel Xeon W
GPU1x NVIDIA RTX 3070/3080/3090
MEM4x 8GB Memory
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Dual Intel Xeon Performance

Starting at


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

Starting at


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

Not sure what you need?

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

GPU Powered NAMD Servers and Workstations Can Significantly Reduce Time to Solution

Recent breakthroughs in GPU Acceleration for High-Performance Computing (HPC) have yielded rapid advancements in the domain of Molecular Dynamics (MD). Such MD simulations commonly constitute 100,000 atoms, while numerous published NAMD simulations have exceeded 10,000,000 atoms. Proper research of even the most basic bio-molecular machines typically depend on simulations of 100 ns or longer. Typically the most time-consuming calculations in molecular dynamics are the force calculations between non-bonded atoms. To aid this, GPUs are the perfect solution due to the inherent high degree of parallelism and floating-point arithmetic capability. Typically GPU Accelerated NAMD Simulations attain performance levels up to twenty times that of a single CPU core, thereby decreasing the runtime for the non-bonded force calculations, such that it can complement bonded forces and PME long-range force calculations on that utilize the CPU.

System Specs: 2 x Intel Xeon Gold 6148 2.4GHz CPU, 192GB DDR4-2666, 3x480GB SSD w/RAID 0, NVIDIA Titan V 12GB GPU

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Molecular Dynamics Software

Precise Research Requires Precise Tools

Gain peace of mind knowing that your system is ready for research the moment it's turned on. Each Exxact system goes through extensive validating and optimizing procedures before being shipped out. We pride ourselves on delivering turnkey solutions so you can spend less time configuring and more time researching.

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md software

Our Systems Facilitates Any Stage of Research


Data Preparation

Exxact's CryoEM stack features a full suite of tools such as Motioncor, CTFFIND/Gctf and more for Relion reconstructions.

2D to 3D_

2D Image Processing and 3D Reconstruction


Create PBD Outputs and Classifications


Obtain Structure Files and Prepare Simulation Environment


Analysis and Visualization