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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)
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- 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
- 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
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- 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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