Technologies / Application Certified Platforms / Schrodinger MS Compatible Systems


Desmond: HighPerformance Molecular Dynamics Simulations for Materials Analysis and Optimization

Molecular dynamics (MD) simulations can provide critical insight into the structure and dynamics associated with materials performance for diverse applications enabling advanced technologies. Condensed phase chemical systems can have equilibration and correlation timescales that are computationally demanding to simulate, posing a practical bottleneck for applying MD techniques for materials simulation in academic, industrial, and government labs. The combination of a highperformance MD code, together with continuously advancing computer hardware technologies, can make atomistic simulations for complex chemical systems tractable in modest time scales, expanding the adoption and impact of MD simulations for materials science. Desmond (created by D. E. Shaw Research) provides an unprecedented combination of parallel scalability, simulation throughput, and scientific accuracy.

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Accelerating Materials MD Simulation with GPUs

GPU computing has been widely used to accelerate computeintensive simulations and push the boundaries of analysis and discovery. The manycore platform of NVIDIA Tesla GPUs provides the computational power far outpacing that of the typical CPU. Scientists and engineers can achieve supercomputer scale performance from their own desktop or HPC/data center to run larger systems, many more systems or for longer simulation timeframes. Exxact Corporation has teamed up with Schrödinger to design a series of GPU computing systems that provide optimum price performance for Desmond users in materials science. The exceptional simulation throughput of Desmond MD running on GPU, and the accuracy of thermophysical property prediction (e.g. glass transition temperature, Tg) using Schrödinger forcefields and MD workflows are illustrated in the Figures below (left and right, respectively).

Figure (Left): Desmond MD throughput on GPU for a system of roughly 25K atoms with the lowest performance showing 175 ns/day using a NVIDIA K20 GPU card (NVT); (Right) Comparison of experimental and DesmondGPU MD calculated glass transition temperatures(Tg) for diverse systems computed using the OPLS2005 forcefield, and the Thermophysical Property module in the Schrödinger MS Suite [40 ns equilibration, 20 K temperature intervals, bilinear interpolation]

Schrödinger MS Suite and Desmond MD Compatible System Highlights

  • Designed to meet the requirements for Desmond GPU MD Computing and the Schrödinger Materials Science Suite MD workflows (EOS calculations and thermophysical properties, solubility parameters and explicit mixing simulations, elastic constants, and mechanical properties, etc.)
  • Optimized to meet or exceed the published performance numbers
  • Preinstalled Desmond GPU computing solutions, designed in collaboration with Schrödinger
  • Save time from installing, optimizing, and validating
  • Fully customizable to meet your budget

We enjoy a close relationship with Exxact - especially their sales and support teams. We partner with them not only for GPU workstations and to power our in house GPU cluster, but also to test and validate next generation GPU hardware. Our computational demands are growing exponentially and Exxact has consistently provided reliable systems and expertise.

- Shane Brauner, IT Director , Schrödinger

NVIDIA CUDA-enabled GPU Accelerators offer computational chemists and biologists significantly higher simulation performance when compared to CPUs. As an NVIDIA Elite Solution Provider, Exxact Corporation has designed a series of GPU systems that are compatible and optimized for life science applications, such as Schrödinger’s Desmond. Researchers can benefit from a range of system configurations with preinstalled applications that are ready to tackle the most compute-intensive scientific tasks right out of the box.

- Mark Berger, Senior Alliance Manager, Life & Material Sciences, NVIDIA Corporation

Exxact Tensor TS4-264563-SMS 4U 2x Intel Xeon processor server - Schrodinger MS compatible system
MPN: TS4-264563-SMS
  • Rack Height: 4U
  • Processor Supported: 2x Intel E5-2600 v2
  • Drive Bays: 8x 3.5" Hot-Swap
  • Supports up to 3x Double-Wide GPUs
Contact sales for pricing
Exxact Tensor TWS-289061-SMS 2x Intel Xeon processor workstation - Schrodinger MS compatible system
MPN: TWS-289061-SMS
  • Form Factor: 4U Rackmountable / Tower
  • Processor: 2x Intel Xeon E5-2600 v3/v4
  • Drive Bays: 8x 3.5" Hot-Swap
  • Supports up to 4x Double-Wide cards
Contact sales for pricing
Exxact Valence VWS-264615-SMS 1x Intel Xeon CPU workstation - Schrodinger MS compatible system
MPN: VWS-264615-SMS
  • Form Factor: Mid-Tower
  • Processor: 1x Intel Xeon E5-2600 v3/v4, Xeon E5-1600 v3/v4, Core i7
  • Drive Bays: 4x 3.5" Internal
  • Schrodinger MS Compatible System
Contact sales for pricing