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1. despasito despasito Public

   DESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output

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2. GeneralOPs GeneralOPs Public

   Software for fitting and calculating the crystal order parameters of Santiso and Trout (J. Chem. Phys. 134, 064109, 2011), and its extension to fit to the local structure of liquids. This project w…

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3. GAFF-foyer GAFF-foyer Public

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4. gaff_workflow gaff_workflow Public

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5. normalizebondOPs normalizebondOPs Public

   Jupyter Notebook for normalizing bond order parameters by number of neighbors. This project was supported by the National Science Foundation (CBET #1855465)

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6. OPs_solvent_normalized OPs_solvent_normalized Public

   Repository with sample MD simulation files for calculating order parameters for small molecules in any solvent, using the solvent local structure as the base for the OPs. This project was supported…

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