Merge pull request #43 from lammpstutorials/continue-cleaning

Continue cleaning the tutorial

Author: simongravelle

figures/LJ-avatar.png

@@ -14,5 +14,4 @@ pair_coeff 2 2 0.5 3.0
 thermo 10
 thermo_style custom step etotal press
 # 5) Run
-minimize 1.0e-6 1.0e-6 1000 10000
-# 6) Save status
+minimize 1.0e-6 1.0e-6 1000 10000

figures/LJ-energy.png

@@ -140,7 +140,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 3.10.6 64-bit",
+   "display_name": "Python 3",
    "language": "python",
    "name": "python3"
   },
@@ -155,11 +155,6 @@
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
    "version": "3.12.3"
-  },
-  "vscode": {
-   "interpreter": {
-    "hash": "916dbcbb3f70747c44a77c7bcd40155683ae19c65e1c03b4aa3499c5328201f1"
-   }
   }
  },
  "nbformat": 4,

figures/REACT-final.png

@@ -5,7 +5,7 @@ atom_style atomic
 boundary p p p
 # 2) System definition
 pair_style lj/cut 4.0
-read_data min_coords.data
+read_data improved.min.data
 region cyl_in cylinder z 0 0 10 INF INF side in
 region cyl_out cylinder z 0 0 10 INF INF side out
 group grp_t1 type 1