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Amber Molecular Simulations at Scale

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Amber, NAMD, gromacs, moe




Purpose Built to Power Drug Discovery

Are your local molecular dynamics and simulation licenses and compute resources limited?  Do you need to scale your molecular mechanical force fields simulations?  GridMarkets has a turnkey solution for scaling Amber simulations.  Setup in (literally) seconds and submit to our cloud clusters using a simple command line interface.   Easily manage the unique timelines and budgets for any drug discovery projects - on a pay-as-you-use basis.

Want to learn more?  Interested in a demo? Have questions? We look forward to meeting you over a virtual coffee.

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Accelerate your Amber Sims

From protein dynamics to peptide modeling and everything in-between, run molecular simulations at scale and concurrently. We provide the CPU and GPU powered machines and licenses needed - without impact to your local Amber md simulation resources.

The following performance benchmarks are indicative of what to expect when running Amber 22 sims on GridMarkets.


JAC Production NVE 4fs

  1. Low . . . . . . (A4000) 808.51 ns/day

  2. Medium . .(A5000) 1020.60 ns/day

  3. High . . . . . .(A6000) 1087.85 ns/day

STMV Production NPT

  1. Low . . . . . . (A4000) 19.99 ns/day

  2. Medium . .(A5000) 29.80 ns/day

  3. High . . . . . .(A6000) 35.85 ns/day

Where "Low", "Medium" and "High" refer to our machine configurations.

"Low" . . . . . . . .A4000+8vCPU+16Gb

"Medium" . . . A5000+16vCPU+32Gb

"High" . . . . . . . A6000+24vCPU+48Gb

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Easy Setup and Submit

Easily set-up and launch molecular dynamics simulations in seconds. Use our easy-to-use submission GUI (see HERE) or command line interface to access thousands of high-performance servers running Amber. Results are automatically downloaded - no end-user management of machines, data, or licenses is required.  NOTE: If you are using Amber for commercial purposes you confirm that you have a license for the version being used.

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Securely Built

Our cloud-based Amber molecular dynamics simulation  service is built on the highly secure AWS and Oracle infrastructures. Your submission is encrypted end-to-end. 

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All-Inclusive Pricing

No hidden costs for machines, data storage, data egress, simulations software licensing. Scale and configure machines to fit your Amber molecular modeling project budget and timeline on a per-job basis with our Hourly pricing option.   

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