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@team-mayes

Team Mayes & Blue

Tools for molecular simulation

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  1. che_696 che_696 Public

    Website for the ChemE data science course

    Jupyter Notebook 9 6

  2. atesa atesa Public

    Python program for automating the "Aimless Transition Ensemble Sampling and Analysis" (ATESA) aimless shooting workflow on PBS/TORQUE or Slurm.

    Python 8 1

  3. best_practice_pmf best_practice_pmf Public

    Best Practices document to be submitted to the Living Journal of Computational Molecular Science

    TeX 6 4

  4. atesa_OLD atesa_OLD Public

    Old version of ATESA, a Python program for automating Aimless Transition Ensemble Sampling and Analysis (ATESA) with the Amber molecular simulations package

    Python 3

  5. hartree hartree Public

    Tools for Processing Computational Chemistry Data

    Java 2

  6. jobtpl jobtpl Public

    A set of templating tools for generating and submitting Torque jobs

    Python 2

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