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REPEAT

Electrostatic potential fitted partial atomic charges from periodic DFT calculations.  For more details see our original paper:  Campañá, C.; Mussard, B.; Woo, T.K.”Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional” Journal of Chemical Theory and Computation20095, 2866-2878.

The REPEAT Code can be downloaded here: Repeat.tar.gz

A statically linked openMP  binary for x86 Linux is also available: repeat.x.gz  This executable has only been tested on a handful of systems so no guarantee it will run on your system.  You can modify the $OMP_NUM_THREADS environment variable to change the number of cores it uses at run time.

The Lab’s Github Repository

Newer projects are available at the Lab’s Github page.

 

Department of Chemistry and Biomolecular Science
University of Ottawa

Email: twoo@uottawa.ca
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