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charge neutrality for reactions
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‎files/tutorial8/M-M_post.mol‎

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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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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# Find more on GitHub: https://github.com/lammpstutorials
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‎files/tutorial8/M-M_pre.mol‎

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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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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
33
# The DOI will be added upon publication
44
# Find more on GitHub: https://github.com/lammpstutorials
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@@ -95,7 +95,7 @@ Charges
9595
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‎files/tutorial8/M-P_post.mol‎

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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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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
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# The DOI will be added upon publication
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# Find more on GitHub: https://github.com/lammpstutorials
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‎files/tutorial8/M-P_pre.mol‎

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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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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
33
# The DOI will be added upon publication
44
# Find more on GitHub: https://github.com/lammpstutorials
55

@@ -123,7 +123,7 @@ Charges
123123
10 0.128800
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139139
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‎files/tutorial8/P-P_post.mol‎

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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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# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
33
# The DOI will be added upon publication
44
# Find more on GitHub: https://github.com/lammpstutorials
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‎files/tutorial8/P-P_pre.mol‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
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11
# LAMMPS Input File (License CC BY 4.0)
2-
# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
2+
# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
33
# The DOI will be added upon publication
44
# Find more on GitHub: https://github.com/lammpstutorials
55

@@ -131,7 +131,7 @@ Charges
131131
10 0.128800
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11 -0.173400
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12 0.140300
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13 0.051600
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13 0.051800
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14 -0.069600
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30 0.128800
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33 0.051800
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@@ -165,7 +165,7 @@ Charges
165165
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47 0.051600
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47 0.051800
169169
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171171
50 0.035400

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