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    6 repositories

    • despasito

      Public
      DESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output
      equation-of-stateeossaft
      equation-of-stateeossaftparametrizationequations-of-statethermodynamic-calculations
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •10•22•1•0•Updated Feb 6, 2025Feb 6, 2025

    • 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…
      C++
      •1•1•0•0•Updated Dec 10, 2024Dec 10, 2024

    • 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 fo…
      Python
      •
      MIT License
      •0•0•0•0•Updated Dec 10, 2024Dec 10, 2024

    • normalizebondOPs

      Public
      Jupyter Notebook for normalizing bond order parameters by number of neighbors. This project was supported by the National Science Foundation (CBET #1855465)
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Oct 27, 2021Oct 27, 2021

    • gaff_workflow

      Public
      Jupyter Notebook
      •0•0•0•0•Updated May 20, 2020May 20, 2020

    • GAFF-foyer

      Public
      Python
      •0•0•0•0•Updated Mar 6, 2020Mar 6, 2020
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