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Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling

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.vscode
.vscode
 
 
ChemTraYzer_2.0/py3
ChemTraYzer_2.0/py3
 
 
HPC_Jupyter
HPC_Jupyter
 
 
HPC_Scripts
HPC_Scripts
 
 
finaL_potential_set
finaL_potential_set
 
 
final_potential_set
final_potential_set
 
 
potentials
potentials
 
 
.gitignore
.gitignore
 
 
ASE_init.ipynb
ASE_init.ipynb
 
 
Fe Aqueous + CO2 Analysis.ipynb
Fe Aqueous + CO2 Analysis.ipynb
 
 
Fe Aqueous + CO2 Long Running Analysis.ipynb
Fe Aqueous + CO2 Long Running Analysis.ipynb
 
 
Fe Aqueous CO2 Large Analysis.ipynb
Fe Aqueous CO2 Large Analysis.ipynb
 
 
Fe Aqueous CO2 Small Analysis.ipynb
Fe Aqueous CO2 Small Analysis.ipynb
 
 
Fe Aqueous CO2 Small Long Analysis.ipynb
Fe Aqueous CO2 Small Long Analysis.ipynb
 
 
Fe Aqueous Small Analysis.ipynb
Fe Aqueous Small Analysis.ipynb
 
 
Fe Surface Energy.ipynb
Fe Surface Energy.ipynb
 
 
FeCO3 Bulk Analysis.ipynb
FeCO3 Bulk Analysis.ipynb
 
 
FeCO3 Distorted Surfaces Construction BODA.ipynb
FeCO3 Distorted Surfaces Construction BODA.ipynb
 
 
FeCO3 Distorted Surfaces Construction.ipynb
FeCO3 Distorted Surfaces Construction.ipynb
 
 
FeCO3 Surfaces Construction.ipynb
FeCO3 Surfaces Construction.ipynb
 
 
ForceField Parameters.ipynb
ForceField Parameters.ipynb
 
 
Hydration of CO2.ipynb
Hydration of CO2.ipynb
 
 
Misc Scripts Usage.ipynb
Misc Scripts Usage.ipynb
 
 
PBSJobSubmissionScript.py
PBSJobSubmissionScript.py
 
 
README.md
README.md
 
 
Running LAMMPS.ipynb
Running LAMMPS.ipynb
 
 
SCM ReaxFF List.ipynb
SCM ReaxFF List.ipynb
 
 
Water Analysis.ipynb
Water Analysis.ipynb
 
 
gulp.py
gulp.py
 
 
lammpsrun.py
lammpsrun.py
 
 
reaxFF_data.py
reaxFF_data.py
 
 
reaxff_convert.py
reaxff_convert.py
 
 
utility_scripts.py
utility_scripts.py
 
 

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LAMMPS_Simulation

Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling

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Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling

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