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Merge pull request #64 from lammpstutorials/review-livecoms
Applied comments from Livecoms Reviewer
2 parents 09d7f68 + 1167e99 commit 0b5c822

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‎figures/PEG-density.png‎

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‎figures/REACT-mixing.png‎

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‎files/tutorial1/improved.md.lmp‎

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# LAMMPS Input File (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# LAMMPS Input File
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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# 1) Initialization
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boundary p p p
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# 2) System definition
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# 3) Settings
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# 4) Visualization
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# 4) Monitoring
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# 5) Run

‎files/tutorial1/improved.min.lmp‎

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# LAMMPS Input File (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# LAMMPS Input File
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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# 1) Initialization
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pair_style lj/cut 4.0
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pair_coeff 1 1 1.0 1.0
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pair_coeff 2 2 0.5 3.0
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# 4) Visualization
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# 4) Monitoring
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thermo 10
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thermo_style custom step etotal press
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# 5) Run
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minimize 1.0e-6 1.0e-6 1000 10000
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minimize 1.0e-6 1.0e-6 1000 10000

‎files/tutorial1/initial.lmp‎

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# LAMMPS Input File (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# LAMMPS Input File
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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# PART A - ENERGY MINIMIZATION
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# 1) Initialization
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# 2) System definition
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# 3) Settings
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# 4) Visualization
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# 4) Monitoring
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# 5) Run

‎files/tutorial1/solution/improved.md.lmp‎

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# LAMMPS Input File (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# LAMMPS Input File
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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# 1) Initialization
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# 3) Settings
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# 4) Visualization
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# 4) Monitoring
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thermo 1000
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thermo_style custom step temp pe ke etotal &
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press v_n1_in v_n2_in c_sumcoor12

‎files/tutorial1/solution/improved.min.lmp‎

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# LAMMPS Input File (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# LAMMPS Input File
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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# 1) Initialization
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pair_coeff 1 1 1.0 1.0
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pair_coeff 2 2 0.5 3.0
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# 4) Visualization
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# 4) Monitoring
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thermo 10
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thermo_style custom step etotal press
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‎files/tutorial1/solution/initial.lmp‎

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# LAMMPS Input File (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# LAMMPS Input File
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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# PART A - ENERGY MINIMIZATION
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pair_coeff 1 1 1.0 1.0
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pair_coeff 2 2 0.5 3.0
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# 4) Visualization
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# 4) Monitoring
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thermo 10
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# 5) Run
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minimize 1.0e-6 1.0e-6 1000 10000
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# PART B - MOLECULAR DYNAMICS
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# 4) Visualization
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# 4) Monitoring
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thermo 50
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thermo_style custom step temp etotal pe ke press
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dump viz all image 100 myimage-*.ppm type type &

‎files/tutorial2/breakable.lmp‎

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# LAMMPS Input File (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# LAMMPS Input File
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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units metal

‎files/tutorial2/solution/breakable-with-tip.lmp‎

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# Python script (License CC BY 4.0)
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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# LAMMPS Input File
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# Licensed under CC BY 4.0
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# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
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# Please cite doi.org/10.48550/arXiv.2503.14020
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# Find more on GitHub: https://github.com/lammpstutorials
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units metal

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