Skip to content
@Santiso-Group

Santiso-Group

Popular repositories Loading

  1. despasito despasito Public

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

    Python 16 9

  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…

    C++ 1

  3. GAFF-foyer GAFF-foyer Public

    Python

  4. gaff_workflow gaff_workflow Public

    Jupyter Notebook

  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)

    Jupyter Notebook

  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…

    Python

Repositories

Showing 6 of 6 repositories
  • despasito Public

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

    Python 16 BSD-3-Clause 9 1 0 Updated Feb 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++ 1 0 0 0 Updated Dec 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 0 MIT 0 0 0 Updated Dec 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 0 MIT 0 0 0 Updated Oct 27, 2021
  • gaff_workflow Public
    Jupyter Notebook 0 0 0 0 Updated May 20, 2020
  • GAFF-foyer Public
    Python 0 0 0 0 Updated Mar 6, 2020

People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages

Loading…

Most used topics

Loading…