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@essex-lab

essex-lab

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  1. grand Public

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

    Python 66 19

  2. grand-lig Public

    Repo for the ligand version of grand

    Python 3

  3. gcncmc-paper Public

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

    Python 2

  4. grandlig-paper Public

    Scripts for the upcoming Lig-GCNCMC paper

    Python

  5. 2024_Stamatis-RNA_FF_benchmark Public

    Jupyter Notebook

Repositories

Showing 8 of 8 repositories
  • grandlig-paper Public

    Scripts for the upcoming Lig-GCNCMC paper

    Python 0 0 0 0 Updated Mar 9, 2025
  • grand-lig Public

    Repo for the ligand version of grand

    Python 3 MIT 0 0 0 Updated Jan 17, 2025
  • .github Public
    0 0 0 0 Updated Sep 25, 2024
  • 2024_Stamatis-RNA_FF_benchmark Public
    Jupyter Notebook 0 0 0 0 Updated Mar 5, 2024
  • ProtoMS Public

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

    Fortran 5 4 1 1 Updated Feb 6, 2024
  • grand Public

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

    Python 66 MIT 19 5 2 Updated Jun 12, 2023
  • gcncmc-paper Public

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

    Python 2 0 0 0 Updated May 26, 2023
  • grand-paper Public

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

    Python 4 MIT 1 1 0 Updated Jul 31, 2020

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