The Computer Center is an interdepartmental facility operated under the School of Chemical Sciences. Its goal is to provide the hardware, software, and personnel resources to facilitate the use of computational science and molecular modeling in theoretical and experimental research. The Computer Center is located along the south east corridor of the first floor of Noyes Laboratory.
This new tutorial is designed to introduce preparation, modeling, and analysis of membrane-protein system with molecular dynamics (MD) using NAMD, VMD, and CHARMM-GUI.The system of interest is the outer membrane phospholipase A from E.
There are many upcoming changes to the Lync service for campus, including an upgrade this summer to Skype for Business. We will provide more information about many of these changes, but we want you to understand our immediate and long-term schedule for Lync and Skype for Business.
OnSaturday, June 28th, SCS buildings will have sporadic network connectivity from 4 a.m. to noon due to major campus network upgrades. If you have an office in other buildings on campus, you can click on the link below and see when your building will be affected.
The tutorial "Introduction to Quantum Chemistry with Spartan" is designed to help getting started with Spartan. Single point energy, frequencies and normal modes calculations performed on molecules of water and formaldehyde. Geometry optimization and calculation of proton affinity are introduced. No knowledge of Spartan, the quantum chemistry software, is assumed.
As you may have heard, Windows XP is going to reach end-of-life (EOL) on April 8, 2014. This means that Microsoft will no longer support, upgrade, nor patch Windows XP products. Running a non-supported OS instance is disallowed from a policy perspective, and very risky from a security perspective.
This new tutorial is designed to introduce the preparation and analysis of quantum chemistry calculations using Gaussian with GaussView. This tutorial is designed to help your get started with GaussView. Geometry optimization and calculation of the IR and Raman spectra are performed and results are visualized. The systems of interest are toluene and p-cresole that can be thought of as mimics of phenylalanine and tyrosine amino acids. No prior knowledge of Gaussian or other quantum chemistry software packages is required.