Repositories list

• ClayCode

  Public
  automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS

  molecular-dynamicsmolecular-simulationgromacs+ 2clayclayff

  Python

  •

  MIT License

  •2•7•21•2•Updated Nov 8, 2024Nov 8, 2024

• ClayCode-workshop

  Public
  RiP workshop files

  CSS

  •

  GNU General Public License v2.0

  •0•0•0•0•Updated May 16, 2024May 16, 2024

• Biochar_MolecularModels

  Public
  Molecular models of woody biochars at HTT 400C, 600C and 800C; and a collection of experimental property datasets for woody biochars

  databasesimulationmolecular-structures+ 3molecular-dynamicsmolecularbiochar

  Jupyter Notebook

  •0•5•0•0•Updated Apr 18, 2024Apr 18, 2024

• Porous_Biochars_Models

  Public
  Porous biochar molcular models created with Virtual Atom approach, representative of woody biochars produced at 600-650C.

  molecular-dynamicsmolecular-modelingbiochar+ 1porous-carbon

  0•0•0•0•Updated Jan 31, 2024Jan 31, 2024

• erastova-group.github.io

  Public
  gitpages

  SCSS

  •

  MIT License

  •0•0•0•0•Updated Oct 19, 2023Oct 19, 2023

• .github

  Public
  0•0•0•0•Updated Jul 20, 2023Jul 20, 2023

• DynDen

  Public
  A software to assess convergence of molecular dynamics simulations of interfacial phenomena (and printing 🦖)

  Python

  •

  GNU General Public License v3.0

  •2•0•0•0•Updated May 15, 2023May 15, 2023

• Assemble

  Public
  a tool aimed at generating atomistic polymeric mixtures ready for simulation in Gromacs

  Python

  •

  GNU General Public License v3.0

  •0•0•0•0•Updated Sep 23, 2021Sep 23, 2021