Erastova Group

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10 repositories

24D_biochar
Public
2,4-D adsorption on biochar: molecular dynamics study
molecular-dynamics pollution gromacs biochar
GNU General Public License v3.0
•0•0•0•0•Updated Jan 8, 2026Jan 8, 2026
ClayCode
Public
automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS
molecular-dynamics molecular-simulation gromacs clay clayff
Python
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MIT License
•2•16•7•3•Updated Oct 14, 2025Oct 14, 2025
MD_ResearchTechniques
Public
Materials for the "Introduction to Computational Chemistry Techniques" course at the University of Edinburgh
HTML
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Creative Commons Attribution 4.0 International
•5•1•0•0•Updated Aug 7, 2025Aug 7, 2025
ClayCode-workshop
Public
RiP workshop files
CSS
•
GNU General Public License v2.0
•0•1•0•0•Updated Mar 27, 2025Mar 27, 2025
Biochar_MolecularModels
Public
Molecular models of woody biochars at HTT 400C, 600C and 800C; and a collection of experimental property datasets for woody biochars
database simulation molecular-structures molecular-dynamics molecular biochar
Jupyter Notebook
•1•8•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-dynamics molecular-modeling biochar porous-carbon
0•0•0•0•Updated Jan 31, 2024Jan 31, 2024
erastova-group.github.io
Public
gitpages
SCSS
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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
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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
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GNU General Public License v3.0
•0•0•0•0•Updated Sep 23, 2021Sep 23, 2021