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    16 repositories

    • easytrajh5

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Aug 15, 2024Aug 15, 2024

    • cvpack

      Public
      Useful Collective Variables for OpenMM
      molecular-dynamicsopenmmenhanced-sampling
      molecular-dynamicsopenmmenhanced-samplingmetadynamicscollective-variables
      Python
      •
      MIT License
      •2•17•4•0•Updated May 9, 2024May 9, 2024

    • badges

      Public
      0•0•0•0•Updated Apr 23, 2024Apr 23, 2024

    • openmm-cpp-forces

      Public
      Platform-agnostic OpenMM Forces
      molecular-dynamicsopenmmenhanced-sampling
      molecular-dynamicsopenmmenhanced-samplingcollective-variables
      C++
      •
      Other
      •1•1•0•0•Updated Feb 2, 2024Feb 2, 2024

    • AlphaSpace2

      Public
      Protein surface topographical mapping tool
      pythonjupyter-notebookprotein
      pythonjupyter-notebookproteinsurface-analysis
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •8•30•3•2•Updated Aug 17, 2023Aug 17, 2023

    • kubernetes-event-exporter

      Public
      Export Kubernetes events to multiple destinations with routing and filtering
      Go
      •
      Apache License 2.0
      •412•0•0•0•Updated Jun 30, 2023Jun 30, 2023

    • mdtrajx

      Public
      MDtrajx is a forked version of MDtraj, includes additional functionality such as integrated parmed object.
      C
      •
      GNU Lesser General Public License v2.1
      •290•0•0•0•Updated May 24, 2023May 24, 2023

    • rs_public_install

      Public
      Minimal public installer for first time users
      Python
      •0•0•0•0•Updated May 18, 2023May 18, 2023

    • h5pyd

      Public
      h5py distributed - Python client library for HDF Rest API
      Python
      •
      Other
      •44•0•0•0•Updated Dec 20, 2022Dec 20, 2022

    • fep-benchmark-public

      Public
      0•2•0•0•Updated Jul 27, 2022Jul 27, 2022

    • chempropDocker

      Public
      Message Passing Neural Networks for Molecule Property Prediction docker image
      Python
      •
      MIT License
      •739•0•0•0•Updated Jul 21, 2022Jul 21, 2022

    • hsds

      Public
      Cloud-native, service based access to HDF data
      Python
      •
      Apache License 2.0
      •59•0•0•0•Updated Sep 21, 2021Sep 21, 2021

    • foldingathome_adaptive

      Public
      Scripts to run adaptive sampling on Folding@home
      Python
      •0•2•0•0•Updated May 29, 2021May 29, 2021

    • foldingathome_setup

      Public
      Python
      •0•0•0•0•Updated May 28, 2021May 28, 2021

    • foldingathome_analysis

      Public
      Large-scale analysis scripts for Folding@home data
      Python
      •0•0•0•0•Updated May 28, 2021May 28, 2021

    • blues

      Public
      Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
      Python
      •
      MIT License
      •16•0•0•0•Updated Mar 30, 2020Mar 30, 2020
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