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    16 repositories

    • phd3

      Public
      QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT
      chemistryproteinsquantum-mechanicsmolecular-dynamicscomputational-chemistryqmmmenzymesqmmdmetalloenzymes
      Python
      •
      GNU General Public License v3.0
      •3•6•1•0•Updated Jan 29, 2025Jan 29, 2025

    • Cryscor-Tools

      Public
      Tools for ease of use in aperiodic embedding, etc in Cryscor
      Python
      •1•0•0•0•Updated Jan 21, 2025Jan 21, 2025

    • Article-Data

      Public
      Computational data for articles
      0•0•0•0•Updated Dec 16, 2024Dec 16, 2024

    • PAH-DNA

      Public
      Genotoxicity of PAH-DNA adducts
      0•0•0•0•Updated May 4, 2022May 4, 2022

    • Sintering-Project

      Public
      2022 Sintering Code and Analysis Tools
      Jupyter Notebook
      •1•0•0•0•Updated Apr 27, 2022Apr 27, 2022

    • ML_QTAIM

      Public
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •2•3•0•0•Updated Mar 29, 2022Mar 29, 2022

    • ML_CO2

      Public
      Property prediction of CO2 Sequestering Compounds
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •2•0•0•0•Updated Sep 16, 2021Sep 16, 2021

    • gocia

      Public
      Global Optimizer for Clusters, Interfaces, and Adsorbates
      Python
      •
      GNU General Public License v3.0
      •14•0•0•0•Updated Jul 4, 2021Jul 4, 2021

    • ChargeFW2

      Public
      The core part of Atomic Charge Calculator II.
      C++
      •
      MIT License
      •14•0•0•0•Updated Jun 15, 2021Jun 15, 2021

    • DAB

      Public
      Dijkstra's Algorithm for Biochemistry
      Python
      •0•0•0•0•Updated May 12, 2021May 12, 2021

    • CPET

      Public
      Classical Protein Electric field Topology
      0•0•0•0•Updated May 12, 2021May 12, 2021

    • PGOPT

      Public
      Parallel global optimization of gas phase and surface systems
      Python
      •
      GNU General Public License v3.0
      •7•1•0•1•Updated Feb 18, 2021Feb 18, 2021

    • ProteinElectricField

      Public archive
      C++
      •0•0•0•0•Updated Nov 6, 2020Nov 6, 2020

    • dmdpy

      Public archive
      yeet (•_•) ( •_•)>⌐■-■ (⌐■_■)
      Python
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Jul 1, 2020Jul 1, 2020

    • ProteinRMSF

      Public
      Calculates the RMSF for the atoms within the QM region of a QM/DMD job as well as the whole protein.
      Python
      •0•1•0•0•Updated Mar 24, 2019Mar 24, 2019

    • FormatPDB

      Public
      Fixes the format of PDB file types to make them uniform for other scripts.
      Python
      •0•1•0•0•Updated Mar 15, 2019Mar 15, 2019