Skip to content

@PTC-CMC PTC-CMC

Change the repository type filter

All

    Repositories list

    23 repositories

    • cybercamp

      Public
      Rapid overview of molecular simulation
      Jupyter Notebook
      •
      MIT License
      •7•2•1•0•Updated May 31, 2022May 31, 2022

    • iMoDELS-supplements

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Feb 25, 2022Feb 25, 2022

    • muscl

      Public
      A coarse-grained force field derived using the multi-state iterative Boltzmann inversion method (MSIBI) for simulating stratum corneum lipids .
      0•1•0•0•Updated Jan 26, 2022Jan 26, 2022

    • Pore-Builder

      Public
      mBuild recipe for building slit-pores.
      Python
      •
      MIT License
      •10•6•6•4•Updated Dec 1, 2021Dec 1, 2021

    • pairing

      Public
      analyze pairing and clustering of molecular systems
      Python
      •
      MIT License
      •3•0•2•5•Updated Jun 15, 2021Jun 15, 2021

    • nanoparticle_assembly

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Oct 6, 2020Oct 6, 2020

    • departmental_template

      Public
      TeX
      •1•0•0•0•Updated Aug 4, 2020Aug 4, 2020

    • calculator

      Public
      Calculator class to showcase git development
      Python
      •
      MIT License
      •3•0•0•0•Updated Jun 4, 2020Jun 4, 2020

    • plotting

      Public
      Tutorials and examples using the various python tools to create publication-quality plots
      Jupyter Notebook
      •1•0•2•0•Updated Apr 29, 2020Apr 29, 2020

    • McCabeGroup

      Public
      McCabe lab repository for ceramide and phospholipid systems
      Python
      •3•2•2•0•Updated Mar 24, 2020Mar 24, 2020

    • pylayer_analysis

      Public
      Python
      •1•0•0•0•Updated Dec 18, 2019Dec 18, 2019

    • coMMParE

      Public
      Comparing Molecular Mechanics Potential Energies
      Python
      •5•0•0•0•Updated Nov 23, 2019Nov 23, 2019

    • screening_paper_supporting_information

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Sep 6, 2019Sep 6, 2019

    • random_forest_tg

      Public
      Random forest models for predicting the coefficient of friction and adhesion for systems of two contacting functionalized monolayers.
      Python
      •3•1•0•0•Updated Sep 6, 2019Sep 6, 2019

    • terminal_group_mixed_original_16_new_3

      Public
      Python
      •1•0•0•0•Updated Sep 6, 2019Sep 6, 2019

    • terminal_group_screening_accuracy_test

      Public
      Python
      •1•0•0•0•Updated Sep 6, 2019Sep 6, 2019

    • terminal_groups_mixed

      Public
      Python
      •3•0•0•0•Updated Sep 6, 2019Sep 6, 2019

    • terminal_group_screening

      Public
      Python
      •4•0•0•0•Updated Sep 6, 2019Sep 6, 2019

    • atools_ml

      Public
      A collection of routines related to structure-property examination and machine learning.
      Python
      •
      MIT License
      •3•0•0•0•Updated Sep 6, 2019Sep 6, 2019

    • atools

      Public
      Python
      •
      MIT License
      •4•0•0•0•Updated Sep 5, 2019Sep 5, 2019

    • cybercamp_2019

      Public
      Repository for some introductory material to computational science and molecular simulation
      Jupyter Notebook
      •0•0•0•0•Updated May 28, 2019May 28, 2019

    • phospholipid_simulation_scripts

      Public
      Python
      •0•0•0•0•Updated Jan 14, 2019Jan 14, 2019

    • ucas-workshop

      Public
      Material for the workshop portion of the "Theoretical and Computational Chemistry: Modeling Methods in Chemical Engineering" course at the University of Chinese Academy of Sciences
      Jupyter Notebook
      •3•0•0•0•Updated Jun 25, 2018Jun 25, 2018