Using the CUDA API this project modifies the AutoDock software to run in parallel on NVIDIA GPUs. Users will be able to download and compile the code and use AutoDock on CUDA capable Graphics Cards. Autodock is located at http://autodock.scripps.edu/
PIMC++ is a code designed to perform fully-correlated simulations of quantum systems in continuous space at finite temperature using Path Integral Monte Carlo.
It is designed in a modular way to facilitate easy addition of new algorithms.
BrennerMD is a public domain Fortran molecular dynamics program by Donald Brenner and other people. This project is to maintain the original sourcecode and to build a Python interface on top of it.
dmcut2 is a scientific program designed to simulate chemical reactions at surfaces using Metropolis and Monte-Carlo methods. Short ranged interactions between adsorbates may be taken into account. Emphasis was put on code readability and usability.
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