Schrodinger's Spring 2012 Webinar Series

 Schrödinger's spring 2012 seminar series. Web seminars begin May 22nd and run through May 31st.

Posted New Tutorial Quantum Chemistry with Spartan

New tutorial Introduction to Quantum Chemsitry with Spartan. This tutorial is designed to help getting started with Spartan. Single point energy, frequencies and normal modes calculations performed on molecules of water and formaldehyde. Molecular orbitals are calculated. Geometry optimization and calculation of proton affinity are introduced. No knowledge of Spartan, the quantum chemistry software, is assumed. Please see the Tutorial page.

Chem Draw Ultra License is Available for 2012

A new annual license for ChemDraw is now available. ChemDraw Ultra is a chemical structure drawing software package designed to help both the beginning chemistry student and the expert researcher. The SCS Computer Center provides a graduate school license for ChemDraw Ultra. Our license allows us to distribute the software to anyone associated with the School of Chemical Sciences or the School of Life Sciences of the University of Illinois at Urbana-Champaign.

MOE 2011.10 Available

The lastest release of MOE from the Chemical Computing Group is now available.

New features are outlined on CCG's website: New In MOE 2011.10

Important: Changes to the license server for this version rendered previous versions inoperable.  If you are using version 2010, you can download an update to make it compatible.  You must be on the SCS network to download this update.  If you are using a version prior to 2010, you must update to the latest version before use.

ICSD 2011/1 Now Available

The newest release of the Inorganic Crystal Structure Database is now available.  This release contains data for 140,116 structures, including 123,923 fully determined crystal structures with accompanying experimental data.

This database is available to everyone in SCS.  Contact computing [at] scs [dot] illinois [dot] edu to obtain a copy.

Spartan '10 Now Available

Spartan '10 from Wavefunction is now available to Scientific Software Program members.  New features include multi-dimensional energy profiles, Ramachandran plots (protein/nucleotide from PDB), and Raman spectra calculations from HF and DFT models.  The new version also improves parallel efficiency.  Please stop by our offices to pick up install media for the new version or download it from Wavefunction's site.

It is important that you upgrade soon as the license for continuing to use Spartan '08 will be unavailable.

The SCS Science Image Challenge

The School of Chemical Sciences is proud to announce the SCS Science Image Challenge. We invite SCS graduate and undergraduate students, postdoctoral associates/fellows, and staff members, excluding Faculty members, to participate by submitting a computer-assisted or traditional scientific image designed to inform, educate and inspire. The entrant’s  Principal Investigator must be a faculty member or an affiliate/adjunct of the Chemical & Biomolecular Engineering or Chemistry Departments.

Polaris Retirement

On October 15th, 2010 polaris will be retired. If you are still
using polaris, please begin using one of the following replacement servers.

For websites use
For checking email with pine use

If you are sharing files with people off campus, please consider using Netfiles.

For anything else, please contact computing [at] scs [dot] uiuc [dot] edu

Campus PH Retirement

On June 30, 2010, the directory utility PH is being retired in favor of using LDAP.  If you are using PH in your email program to do name lookups, you need to change your settings before the end of the month.

Change in CSD/Conquest Access

The license for the Cambridge Structure Database on Polaris has expired. Due to discontinued support of Irix, CSD will no longer be available on Polaris.

The new release is available on our Linux cluster frontend, Triton. You can access Triton with the same username and password you used for Polaris. The procedure for accessing it is nearly the same as Polaris. Start an X Server on your computer if necessary, and then connect to Triton with an ssh client. Once connected to Triton, you only need to type 'cq' to launch Conquest as the environment is already configured for you.

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