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Pfaendtner Research Group

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  1. GROMACS GROMACS Public

    Tools, tutorials, and wiki for GROMACS

    Python 18 9

  2. plumitas plumitas Public

    A Python package to improve the accessibility and reproducibility of enhanced sampling simulations

    Python 14 8

  3. Plumed Plumed Public

    Scripts, tools for using PLUMED for enhanced sampling techniques in molecular simulation

    4 1

  4. UW-Molecular-Data-Mining UW-Molecular-Data-Mining Public

    Repository for chemical data extraction from literature corpora

    HTML 4 8

  5. BETO_NLP BETO_NLP Public

    Repo for working on the NLP project and will try to keep it neat.

    Python 3 2

  6. pbut_tica-msm pbut_tica-msm Public

    tICA used to build MSMs for the study of protein bound uremic toxins

    Roff 3

Repositories

Showing 10 of 38 repositories
  • mftoid-rev-residues Public

    Pfaendtner + Ferguson research team collaboration building library of residues based on the Weiser+Santiso revised MFTOID force field

    UWPRG/mftoid-rev-residues’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Nov 8, 2024
  • cgen2gmx Public Forked from chrispy67/cgen2gmx

    command line for organizing force field parameters for MD simulations (GROMACS)

    UWPRG/cgen2gmx’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Sep 3, 2024
  • plumed2 Public Forked from plumed/plumed2

    Development version of plumed 2

    UWPRG/plumed2’s past year of commit activity
    C++ 0 LGPL-3.0 297 0 0 Updated Sep 21, 2022
  • Nance_Enzyme_Encap_MD Public
    UWPRG/Nance_Enzyme_Encap_MD’s past year of commit activity
    Jupyter Notebook 1 MIT 0 0 0 Updated Aug 24, 2022
  • dcmlp Public

    repo of data conversion for training machine learning potentials. this tool will work for all data and I'm gonna rule the world

    UWPRG/dcmlp’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Jul 9, 2022
  • PRGNESTS Public

    Home for our PLUMED-NEST repos: https://www.plumed-nest.org/

    UWPRG/PRGNESTS’s past year of commit activity
    0 GPL-3.0 0 0 0 Updated Jun 3, 2022
  • ek-conformation-project Public

    python analysis scripts for EK/G conformation project

    UWPRG/ek-conformation-project’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated May 2, 2022
  • Coco_Code Public

    Coco's codes collection from PRGs

    UWPRG/Coco_Code’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Apr 30, 2022
  • peptoid-ffgen Public

    Generates MFTOID parameters for peptoids from a DFT scan

    UWPRG/peptoid-ffgen’s past year of commit activity
    Python 0 MIT 2 0 0 Updated Feb 25, 2022
  • transition-sampling Public
    UWPRG/transition-sampling’s past year of commit activity
    Python 2 MIT 0 3 1 Updated Jan 7, 2022
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