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    26 repositories

    • FEgrow

      Public
      An Open-Source Molecular Builder and Free Energy Preparation Workflow
      Jupyter Notebook
      •
      MIT License
      •19•119•9•4•Updated Nov 16, 2024Nov 16, 2024

    • FEgrow_AL_data

      Public
      Data to reproduce the study "Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease"
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 25, 2024Oct 25, 2024

    • cole-group.github.io

      Public
      Ruby
      •2•0•0•0•Updated Sep 10, 2024Sep 10, 2024

    • FDADrugPropAnalysis

      Public
      Jupyter Notebook
      •2•0•0•1•Updated Aug 8, 2024Aug 8, 2024

    • de-forcefields

      Public
      Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
      Python
      •
      MIT License
      •2•1•0•0•Updated Feb 24, 2023Feb 24, 2023

    • FEgrow-linker

      Public
      An Open-Source Molecular Builder and Free Energy Preparation Workflow
      Python
      •
      MIT License
      •19•0•0•0•Updated Jan 26, 2023Jan 26, 2023

    • coding-retreat2022

      Public
      Progress from the OpenMM-MACE hackathon
      Python
      •
      MIT License
      •3•1•0•1•Updated Nov 4, 2022Nov 4, 2022

    • QUBEKit2-data

      Public
      All relevant information and input files for the testing of QUBEKit 2
      Jupyter Notebook
      •2•0•0•0•Updated Jun 23, 2022Jun 23, 2022

    • FEgrow-data

      Public
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated May 10, 2022May 10, 2022

    • Teaching

      Public
      Jupyter Notebook
      •0•2•0•0•Updated Feb 16, 2022Feb 16, 2022

    • RGMolSA

      Public
      Python
      •
      MIT License
      •5•0•0•0•Updated Jan 14, 2022Jan 14, 2022

    • QUBE-SOMD-paper

      Public
      Jupyter Notebook
      •
      MIT License
      •3•4•0•0•Updated Jan 6, 2022Jan 6, 2022

    • rgroup-data

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Nov 22, 2021Nov 22, 2021

    • qube-ml-md

      Public
      A collection of scripts to run and analyse MD simulations powered by QUBE/ML forcefields.
      Python
      •
      MIT License
      •1•2•0•0•Updated Sep 22, 2021Sep 22, 2021

    • Rgroup-additions

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Aug 27, 2021Aug 27, 2021

    • PTZ-SuppData

      Public
      Python
      •1•0•0•0•Updated Jun 11, 2021Jun 11, 2021

    • qube_project

      Public
      Python
      •3•0•0•0•Updated Mar 18, 2021Mar 18, 2021

    • ModSeminario_Py

      Public
      Python version of the modified Seminario method code
      Python
      •
      MIT License
      •5•0•0•0•Updated Nov 16, 2020Nov 16, 2020

    • QUBEKit

      Public
      Quantum Mechanical Bespoke Force Field Derivation Toolkit
      Python
      •
      MIT License
      •31•12•0•0•Updated Jun 23, 2020Jun 23, 2020

    • toscam

      Public
      Toolbox for performing linear-scaling density functional theory + dynamical mean field theory
      Fortran
      •3•0•0•0•Updated May 27, 2020May 27, 2020

    • Talks

      Public
      Talks slides
      0•0•0•0•Updated Oct 2, 2019Oct 2, 2019

    • FEP-scripts

      Public
      Example set up scripts for free energy calculations with SOMD
      Jupyter Notebook
      •0•3•0•0•Updated Aug 15, 2019Aug 15, 2019

    • QUBEKit_examples

      Public
      Jupyter Notebook
      •2•1•0•0•Updated Jul 9, 2019Jul 9, 2019

    • QUBEKit-legacy

      Public
      Development version of QuBeKit force field derivation software
      Python
      •2•5•1•1•Updated Mar 28, 2019Mar 28, 2019

    • NUTT

      Public
      NUTT - Newcastle University Thesis Template written in LATEX.
      TeX
      •
      Other
      •9•0•0•0•Updated Jan 16, 2019Jan 16, 2019

    • QUBEMAKER

      Public
      Uses a .onetep and .psf file to produce a QUBE file format
      MATLAB
      •1•1•0•0•Updated Nov 4, 2018Nov 4, 2018