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    6 repositories

    • despasito

      Public
      DESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output
      equation-of-stateequations-of-stateeossaftparametrizationthermodynamic-calculations
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •9•16•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 structure of liquids. This project was supported by the National Science Foundation (CBET #1855465)
      C++
      •0•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 for the OPs. This project was supported by the National Science Foundation (CBET #1855465)
      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