Cycle Computing Cloud-ready Partner: Schrödinger Materials Science

Cycle Computing and Schrödinger have teamed up to offer the Schrödinger Materials Science Suite on the Cloud and elastic resources worldwide using Cycle Computing’s CycleCloud orchestration software.

Cloud computing provides users timely access to scalable computational resources as needed, without prohibitive upfront capital investment in infrastructure. The Schrödinger Materials Science Suite is a diverse set of tools for computing the structure, reactivity, and properties of chemical systems. Cycle Computing’s CycleCloud software makes it easy to securely create HPC clusters in the Cloud.

To learn more about this solution, or other Cycle Computing Cloud-ready offerings, please email

Schrödinger Materials Science Overview

Schrodinger Materials Science

Leveraging Schrödinger’s industry leading atomic scale simulation capabilities, the Materials Science Suite provides researchers with tools needed to obtain critical insight into the mechanisms and properties for chemical systems used in a wide range of technological applications, including optoelectronics, functional additives, engineered catalysts and reactive precursors. In addition to property prediction and in-depth chemical analysis, the Materials Science Suite enables the next stage in atomic-scale simulation, the discovery of chemical design solutions using virtual screening and high-throughput simulation workflows.

Powerful Atomic Scale Simulation Delivered

The core simulation engines in the Materials Science Suite have been developed over the past 20 years and have been extensively validated by industrial users. From pseudo-spectral density functional theory (DFT) in Jaguar, to the unsurpassed classical molecular dynamics performance in Desmond, our simulation packages provide many advantages to users.

Key capabilities of the Materials Science Suite 1.0 include:

  • Specialized builders for organometallic complexes
  • High-performance first-principles calculations for discrete chemical systems using GGA, hybrid and a posteriori corrected functionals, in gas phase and in solution
  • Classical simulations for NVE, NVT, NPT, NPAT, NPγT ensembles, with implicit or explicit solvation
  • Reaction thermochemistry, reaction paths and rate constants for reactions from transition state theory
  • Accurate heats of formation and atomization energies for larger systems, and reliable properties for systems containing transition metals
  • Prediction of vibrational and electronic spectra for complex systems
  • Electronic structure, orbital visualization, excited states and optical adsorption spectra
  • QSAR and cheminformatics

From Understanding to Solution Discovery

 Users can manually carry out simulations on specific chemical systems of interest; obtaining reliable chemical reaction energetics, improving the understanding of structure-property relationships, providing invaluable details about growth and failure chemistries, and furnishing data required for process optimization and control. Once this understanding is achieved and the desired characteristics are known, the Materials Science Suite enables the automated exploration of chemical design space, adopting the virtual screening paradigm from the field of drug discovery. By defining the chemical motifs to combine, users can generate structure libraries across a chemical space that can then be automatically analyzed using quantum- and classical-based simulation. The resulting structure library can then be sorted and ranked based on properties to identify the most promising candidates for further study. For key technology applications including optoelectronics and reactive systems, specialized property based panels and workflows make screening for new solutions accessible to users at all levels.

Cycle Computing CycleCloud Overview

CycleCloud screen shotCycleCloud is the leading software for creating Technical Computing and HPC clusters in the Cloud, from small sized systems of 64-6,400 cores to systems that rank as some of the fastest computers in the world (156,000+ cores). CycleCloud makes it easy to deploy, secure, automate, and manage running calculations dynamically – in most cases with a single click.

The software elegantly orchestrates workloads from the user to the Cloud, overcoming the challenges typically associated Cloud HPC.

CycleCloud takes the delays, configuration, administration, and sunken hardware costs out of HPC clusters. Now, researchers and scientists can use CycleCloud to size the infrastructure to the technical question or computation at hand.

To learn more, visit the CycleCloud page.

Utility HPC Made Easy

CycleCloud takes the delays, configuration, administration, and sunken hardware costs out of HPC clusters.

Don’t limit your question to the fixed-size HPC cluster you have! Size the infrastructure to answer the technical question or computation at hand. By leading the utility HPC revolution, Cycle Computing has gained world-renowned insight and experience into running production-class computations in the cloud.

To learn more about use the Schrödinger Materials Science Cloud-ready solution, or other Cycle Computing Cloud-ready offerings, please email

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