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Workstation Systems for Computational Chemistry

DSB Scientific is now building high-performance workstations designed for use in computational chemistry environments. These scalable systems provide:
Versatile Integration into Existing Networks
Designed for multiple duty to maximize value, performance workstations can be used in a variety of ways. You can configure as a headless cluster (our default configuration) or add keyboard, mouse and monitor(s) to use as simple workstations on an existing network, a network of workstations (with a dedicated back-end communication path) or a workstation cluster. Click Here for more information.

Bundled Software (except as noted)

  • General Workstation Software

    • OpenOffice.org 2.0b
    • GnuPlot
    • Many Others

  • Development Tools

    • gcc 4.0.0
    • KDevelop 3.2.0
    • Qt3
    • Fast Light Tool Kit
    • FFTW
    • Many Others

  • Parallel/Clustering Tools and Libraries

    • PVM 3.4.5
    • LAM 7.1.1

  • Custom Compiled Computational Chemistry and Related Software

    Package Description Web Site
    EGO Molecular Dynamics of Biomolecules EGO
    FTDock Protein Docking FTDock
    gmsh 3D mesh generation and post processing tool gmsh
    Moscito Molecular Dynamics (general) Moscito
    MPQC ab initio, Perturbation Theory and Density Funcational Theory (no Configuration Interaction) MPQC
    OpenDX Data Analysis and Visualization (very powerful) OpenDX
    Raster3D Photorealistic 3-D Molecular Rendering Raster3D
    ViewMol Molecular Viewer; reads output files from Gaussian, GAMESS and other core packages. ViewMol

    Each of these packages comes installed, ready to run. In addition, a CD-ROM of the compiled software, ready-to-install, is provided.

  • We will compile, install and configure any additional packages free of charge. In particular, please consider obtaining the following free software:

    Package Description Web Site
    GAMESS Very powerful, full featured package for ab initio, perturbation theory, density functional theory, configuration interaction and many other types of calculations; highly recommended. GAMESS
    HEX Protein Docking HEX
    ORAC Molecular Dynamics ORAC
    TINKER Molecular Mechanics Tinker

High Performance, High Quality Components
These systems are built upon the ASUS A8N series main boards running the dual core AMD Athlon 64 X2 4200+ processor, high quality Corsair DDR RAM and Maxtor SATA hard drives.

High Performance/Cost Ratio

Turn-Key Systems or Build To Order
The systems listed on the web site are Turn-Key systems designed to get the chemist up and computing quickly. However, if you prefer different components, larger systems or simply a different configuration, we will custom build any system (workstation or rack based). Contact DSB for a quote on the custom system you require.

Configured and Tested
We build each system and test on our internal LAN for operability and performance. Systems are also stress tested for stability using real computational chemistry calculations (not artificial benchmarks).

Installation and On-site Training Available
Contact DSB for further information.

3 Year Replacement Warranty On All Hardware
Most Commercial Off-The-Shelf (COTS) hardware comes with a limited 1-year warranty. DSB offers a 3-year warranty (component replacement) on all hardware in the system. Backups and data integrity are the user's responsibility.

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