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.

Workshops

A list of upcoming workshops is available on the Workshops page. New workshops organized by the contracting companies, as well as customized workshop for individual groups will be announced there.

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:

packages

• Accelrys' (formerly MSI) Cerius2, Catalyst and InsightII for life science and material science computational chemistry. Several new capacities have been added to he list of available modules.

• Tripos ' Sybyl for life science modeling and ligand discovery

• Chemical Computing Group's MOE for life sciences and computaional chemistry

• Spartan04 for quantum chemistry.

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. Currently, there are three level of contributions: Bronze level ($750/year) for less than 500 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.

If you anticipate using the MSI products, or have any question about the scientific Software Program, please email Jerome Baudry, or call 4-3210.
If you have questions about technical aspects of the packages, such as installation on your group's computers and license check-out, please contact Dan Wright, or call 3-1728

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: