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1. Erastova-group/ClayCode Erastova-group/ClayCode Public

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

   Python 20 3

2. Erastova-group/Biochar_MolecularModels Erastova-group/Biochar_MolecularModels Public

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

   Jupyter Notebook 9 1

3. Erastova-group/Porous_Biochars_Models Erastova-group/Porous_Biochars_Models Public

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

   1

4. Edinburgh-Chemistry-Teaching/MD_ResearchTechniques Edinburgh-Chemistry-Teaching/MD_ResearchTechniques Public

   Materials for the "Introduction to Computational Chemistry Techniques" course at the University of Edinburgh

   HTML 15 4

5. Erastova-group/DynDen Erastova-group/DynDen Public

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

   Python 2

6. Erastova-group/Assemble Erastova-group/Assemble Public

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

   Python