Repositories list

• 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+ 2metadynamicscollective-variables

  Python

  •

  MIT License

  •1•11•2•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+ 1collective-variables

  C++

  •

  Other

  •1•0•0•0•Updated Feb 2, 2024Feb 2, 2024

• AlphaSpace2

  Public
  Protein surface topographical mapping tool

  pythonjupyter-notebookprotein+ 1surface-analysis

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •6•26•2•1•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

  •353•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

  •281•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

  •38•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

  •587•0•0•0•Updated Jul 21, 2022Jul 21, 2022

• hsds

  Public
  Cloud-native, service based access to HDF data

  Python

  •

  Apache License 2.0

  •53•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