Guide to Software on the SCS Computer Systems

Scientific Software Program

Startup Instructions for Software

Locally Available Scientific Databases and Libraries

Useful scientific internet sites

The new "Scientific Software Program" at the SCS Computer Services

The SCS Computer Center has finalized a major reorganization of the Scientific Software Program. Thanks to the financial commitment of many groups and units on campus, the research community in the School of Chemical Sciences, School of Life Sciences, Department of Chemistry and The Beckman Institute have access to cutting-edge commercial applications from leading companies in scientific computing, computational chemistry, computational biology and molecular modeling.
In particular, "post-genomic" modeling capacities are available, e.g., prediction and elucidation of protein structure and function , discovery and design of ligands, creation and screening of virtual (combinatorial) libraries of potential ligands.

The new Scientific Software Program at a glance:

New packages greatly extend the range of applications:

Several new or updated software packages are now available for academic research and teaching:

• new for 2006: Material Studio and Discovery Studio have been added tot he Program. All modules that are running on InsightII and Cerius2 are available on these new platforms or can be made available if requested by groups.
• Accelrys' (formerly MSI) Cerius2, Catalyst and InsightII for life science and material science computational chemistry. Several new capacities have been added to the list of available modules.
• Tripos ' Sybyl for life science modeling and ligand discovery
• Chemical Computing Group's MOE for life sciences and computaional chemistry
• Spartan06(windows) and SPartan 04 (Mac) for quantum chemistry - new for 2006: no USB key is required, see CANS to install SPartan on your PCs/MACs.

New usage-based financial support of the Program:

• Participating groups' financial contribution is based on their software usage expressed in number of licenses checked out per year and/or software loaded locally. Currently, there are three level of contributions: Bronze level ($750/year) for 50 to 499 check-outs/year, Silver level ($1,500/year)for 500 to 3000 check-outs/year, and Gold level ($3,000/year) for over 3000 check-outs/year.
• New groups can join the program at any time. A pro-rated fee will be charged for the remaining of the year, after which a re-evaluation of the contribution will be based on usage as descibed above. The fee also includes priority access to workshops on the software organized by CANS and the contracting software companies.

More Information:

The license manager enables contributing groups (units) to use the software packages after paying the licensing fee. MSI, Tripos and MOE softwares can be installed and run on your group's own computers.

All software packages currently run on the Computer Center's SGI machines and can be accessed from within the VizLab, remotely from Polaris or installed on groups' SGI machines for participating labs. MOE can run/be installed on Microsoft Windows, Linux, and IBM, SUN and HP Unix operating systems.

The future of Accelrys and Tripos' packages: Accelrys and Tripos began to port most of their products to non-SGI platforms (Windows and/or Linux). To leverage its current CPU capacities, the Computer Center currently has SGI licenses. Under the terms of the contracts, it will be possible in the future to phase in Lunix licenses and phase out SGI licenses new for 2006 : Material Studio and Discovery Studio are currently available.

If you anticipate using the MSI products, or have any question about the scientific Software Program, please email .
If you have questions about technical aspects of the packages, such as installation on your group's computers and license check-out, please contact , or call 265-6576.

Click on each of the links below for a complete listing and description of the modules included, start-up instructions and links to tutorials and documentation.

Click here for start-up instructions and links to on-line documentation.

Special Thanks to: