Repositories list

• grand-lig

  Public
  Repo for the ligand version of grand

  Python

  •

  MIT License

  •0•3•0•0•Updated Jan 17, 2025Jan 17, 2025

• grandlig-paper

  Public
  Scripts for the upcoming Lig-GCNCMC paper

  Python

  •0•0•0•0•Updated Nov 4, 2024Nov 4, 2024

• .github

  Public
  0•0•0•0•Updated Sep 25, 2024Sep 25, 2024

• 2024_Stamatis-RNA_FF_benchmark

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Mar 5, 2024Mar 5, 2024

• ProtoMS

  Public
  ProtoMS is a program to setup, run and analyse Monte Carlo simulations of organic and biomolecular systems.

  Fortran

  •

  Other

  •4•5•1•1•Updated Feb 6, 2024Feb 6, 2024

• grand

  Public
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

  pythonmonte-carlomolecular-dynamics+ 4wateropenmmgcmcwater-molecules

  Python

  •

  MIT License

  •19•62•5•2•Updated Jun 12, 2023Jun 12, 2023

• gcncmc-paper

  Public
  Scripts and files used in: "Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo"

  Python

  •0•2•0•0•Updated May 26, 2023May 26, 2023

• grand-paper

  Public
  Scripts and files used in: "grand: A Python Module for Grand Canonical Water Sampling in OpenMM"

  Python

  •

  MIT License

  •1•4•1•0•Updated Jul 31, 2020Jul 31, 2020