Repositories list

• pycpet

  Public
  Computing Protein Electric Field Topology in python, built for high-throughput accelerated calculations

  Python

  •

  MIT License

  •1•0•0•0•Updated Jul 5, 2025Jul 5, 2025

• Cryscor-Tools

  Public
  Tools for ease of use in aperiodic embedding, etc in Cryscor

  Python

  •2•0•0•0•Updated Mar 21, 2025Mar 21, 2025

• phd3

  Public
  QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT

  chemistryproteinsquantum-mechanics+ 6molecular-dynamicscomputational-chemistryqmmmenzymesqmmdmetalloenzymes

  Python

  •

  GNU General Public License v3.0

  •3•6•1•0•Updated Jan 29, 2025Jan 29, 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 archive
  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

• 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

• DAB

  Public
  Dijkstra's Algorithm for Biochemistry

  Python

  •0•0•0•0•Updated May 12, 2021May 12, 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 archive
  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 archive
  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