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@Tabor-Research-Group

Tabor Research Group

Repos from the Tabor Theoretical Chemistry Research Group in the Department of Chemistry at Texas A&M University.

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  1. reinvent_qc reinvent_qc Public

    Data and implementation of REINVENT with QC jobs

    Python 4 1

  2. gromacs_top_from_schrodinger gromacs_top_from_schrodinger Public

    This package converts Schrodinger output file to GROMACS topology with force field information. It also generates other files to initiate GROMACS simulation

    Python 2 4

  3. fast_reorg_energy_prediction fast_reorg_energy_prediction Public

    Data and implementation of ChIRo and SchNet for "Accelerating Organic Electronic Materials Design with Low-Cost Molecular Reorganization Energy Predictions"

    Jupyter Notebook 2

  4. Predicting-Disordered-Polymer-Folding-Behavior-Directly-from-Sequences Predicting-Disordered-Polymer-Folding-Behavior-Directly-from-Sequences Public

    Jupyter Notebook 2

  5. phoenics phoenics Public

    Python 1

  6. redox_mol_screening redox_mol_screening Public

    Data and GP model for reduction potential calibration

    Jupyter Notebook 1

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