Repositories list

• surface_analyses

  Public
  Scores for Hydrophobicity and Charges based on SASAs

  Python

  •

  MIT License

  •5•25•5•1•Updated Jan 20, 2025Jan 20, 2025

• gisttools

  Public
  Post-processing of data generated by the GIST (Grid Inhomogeneous Solvation Theory) action in cpptraj

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •4•6•1•0•Updated Jan 18, 2025Jan 18, 2025

• TopModel

  Public
  A structure checker in python

  pdbpython3

  Python

  •

  MIT License

  •5•19•1•0•Updated Nov 25, 2024Nov 25, 2024

• gist-tutorial

  Public
  GIST tutorial aimed at the Living Journal of Computational Molecular Science

  TeX

  •1•1•4•1•Updated Aug 27, 2024Aug 27, 2024

• X-Entropy

  Public
  This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable data or simply the KDE of that data.

  Python

  •

  MIT License

  •2•22•9•0•Updated Feb 2, 2024Feb 2, 2024

• gigist

  Public
  GPU Implementation of GIST

  C++

  •7•6•0•0•Updated Nov 7, 2023Nov 7, 2023

• GetContacts_analysis

  Public
  Analysis tool for GetContact Frequencies

  Python

  •

  MIT License

  •1•4•0•0•Updated Jul 27, 2023Jul 27, 2023

• second-disorder

  Public
  Python implementation of 1st- and 2nd- order entropies for GIST

  Python

  •

  GNU General Public License v3.0

  •0•0•0•0•Updated May 23, 2023May 23, 2023

• md-setup-gist-cross-solvation

  Public
  Starting structures and parameter files for the paper "Grid Inhomogeneous Solvation Theory for Cross-Solvation in Rigid Solvents"

  0•1•0•0•Updated Apr 13, 2022Apr 13, 2022

• OCD

  Public
  Python

  •

  GNU General Public License v3.0

  •0•0•0•0•Updated Jun 22, 2021Jun 22, 2021