Computational chemistry software commonly used includes Gaussian, Q-Chem, and AMBER, as well as visualization programs such as GaussView, Pymol, RasMol, and IQmol. We are currently running calculations on a variety high-performance computing clusters, including in-house equipment and facilities made available through Compute / Calcul Canada.
In January 2007, the Wetmore Group established the first high-performance computing cluster at the University of Lethbridge in collaboration with the Information Technology department. Each compute node on our cluster contains two quad-core processors, 146 GB of storage space and 4 GB of RAM. The cluster was named URACIL, which is a central molecule in their research and stands for an Up-scale and Robust Abacus for Chemistry In Lethbridge.
In April 2013, NUCLEIC (the New Upscale Cluster for Lethbridge to Enable Innovative Chemistry) came on line, which was a joint project between the University of Lethbridge, the University of Calgary and Compute Canada. Each compute node on NUCLEIC contains two 8-core processors, 500 GB of storage and 64 of RAM, and the cluster also contains 16 GPUs.