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    13 repositories

    • torsiondrive

      Public
      Dihedral scanner with wavefront propagation
      Python
      •
      Other
      •21•32•5•1•Updated Apr 4, 2024Apr 4, 2024

    • torsiondrive_examples

      Public
      Examples for torsiondrive
      Python
      •3•2•0•0•Updated Aug 20, 2023Aug 20, 2023

    • respyte

      Public
      Implementation of open-source version of RESP method
      Python
      •
      Other
      •5•5•0•0•Updated Nov 11, 2022Nov 11, 2022

    • levulinic-nanoreactor-qc

      Public
      Data repository for: Application of the Ab Initio Nanoreactor to the Development of a New Peroxide-Driven Ketone Oxidation Reaction
      Python
      •2•2•0•0•Updated May 26, 2020May 26, 2020

    • cctools

      Public
      The Cooperative Computing Tools (cctools) enable large scale distributed computations to harness hundreds to thousands of machines from clusters, clouds, and grids.
      C
      •
      Other
      •123•0•0•0•Updated Nov 3, 2019Nov 3, 2019

    • forcebalance-manager

      Public
      Web Interface for ForceBalance
      JavaScript
      •
      MIT License
      •0•0•0•1•Updated Nov 2, 2019Nov 2, 2019

    • qca-dataset-submission

      Public
      Data generation and submission scripts for the QCArchive ecosystem.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •6•0•0•0•Updated Jul 21, 2019Jul 21, 2019

    • torsiondrive-feedstock

      Public
      A conda-smithy repository for torsiondrive.
      Shell
      •
      BSD 3-Clause "New" or "Revised" License
      •2•0•0•0•Updated Jun 18, 2019Jun 18, 2019

    • learnreactions

      Public
      Identify reaction events in reactive molecular dynamics simulations
      Python
      •
      Other
      •4•3•0•0•Updated Mar 31, 2019Mar 31, 2019

    • programming-tutorial

      Public
      Tutorial for Python Programming
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•2•1•0•Updated Aug 23, 2018Aug 23, 2018

    • mdtraj

      Public
      A modern, open library for the analysis of molecular dynamics trajectories
      C
      •
      GNU Lesser General Public License v2.1
      •283•0•0•0•Updated Jun 30, 2018Jun 30, 2018

    • crank-legacy

      Public
      Python
      •
      MIT License
      •4•0•0•0•Updated Mar 13, 2018Mar 13, 2018

    • tinker-openmm

      Public
      OpenMM is a toolkit for molecular simulation using high performance GPU code.
      C++
      •533•0•0•0•Updated Apr 27, 2017Apr 27, 2017