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  • Arctic Code Vault Contributor

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  1. The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

    Jupyter Notebook 119 38

  2. Handy functionality for working with OpenFF data

    Python 2 2

  3. A multicore python implementation of a Boltzmann-weighted principal curve

    Python 1

  4. Forked from swflynn/Quasi_Regular_Grids

    Numerical Grid Generation Through Quasi-Lennard-Jones Potential

    Fortran

  5. Research-grade tool to study performance of threaded, GPU accelerated rigid rotation of 3D coordinates

    C

  6. A collection of tools in bash to facilitate work using the AMBER molecular dynamics simulation package

    Shell

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