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NCSA has deployed the ab initio quantum chemistry package TeraChem 1.41 on the center’s hybrid CPU/GPU cluster, called Lincoln. This is the first time NCSA has provided a GPU-enabled chemistry application on its production GPU cluster. Read more about TeraChem ...

Temple University researchers Michael Klein and Axel Kohlmeyer are two of the investigators on the project Coarse Grained Molecular Dynamics Studies of Vesicle Formation and Fusion, which was awarded compute time through the DOE INCITE program.  

Computational chemistry will be one of the topics of special interest at the 2011 Symposium on Application Accelerators in High-Performance Computing, to be held July 19-21 in Knoxville, Tennessee.

The symposium on "Chemical Computations on GPGPUs," chaired by Todd Martinez and Thom Dunning, featured more than 30 papers on the acceleration of popular algorithms and codes (such as AMBER, DL_POLY, Folding@Home, GAMESS, HOOMD, OpenEye ROCS and TERACHEM). The award for Best GPGPU Paper went to by J.L. Belof and B. Space for "Solving the many-body field questions of a point induced dipole potential on GPUs." The authors won a Tesla C2050.

A detailed schedule is now available for the Symposium on Accelerators in Computational Chemistry, which will be held Aug. 22-23, 2010, in conjunction with the 240th ACS National Meeting & Exposition in Boston.