Merge pull request #18 from lammpstutorials/continue_type_label_updates

Continue type labels update

Author: simongravelle

files/tutorial4/RigidH2O.txt

@@ -12,9 +12,9 @@ Coords
 
 Types
 
-1        1
-2        2
-3        2
+1        O
+2        H
+3        H
 
 Charges
 
@@ -24,12 +24,12 @@ Charges
 
 Bonds
 
-1   1      1      2
-2   1      1      3
+1   O-H      1      2
+2   O-H      1      3
 
 Angles
 
-1   1      2      1      3
+1   H-O-H    2      1      3
 
 Shake Flags
 
@@ -45,9 +45,9 @@ Shake Atoms
 
 Shake Bond Types
 
-1 1 1 1
-2 1 1 1
-3 1 1 1
+1 O-H O-H H-O-H
+2 O-H O-H H-O-H
+3 O-H O-H H-O-H
 
 Special Bond Counts
 

files/tutorial5/silica.data

@@ -7,6 +7,11 @@ LAMMPS data file via write_data, version 3 Nov 2022, timestep = 5720000
 2.439729779730601 18.145847931862118 ylo yhi
 1.5469184683713184 19.038659243222867 zlo zhi
 
+Atom Type Labels
+
+1 Si
+2 O
+
 Masses
 
 1 28.0855

files/tutorial6/H2O.mol

@@ -12,9 +12,9 @@ Coords
 
 Types
 
-1        3
-2        4
-3        4
+1        OW
+2        HW
+3        HW
 
 Charges
 
@@ -24,12 +24,12 @@ Charges
 
 Bonds
 
-1   1      1      2
-2   1      1      3
+1   OW-HW      1      2
+2   OW-HW      1      3
 
 Angles
 
-1   1      2      1      3
+1   HW-OW-HW    2      1      3
 
 Shake Flags
 
@@ -45,9 +45,9 @@ Shake Atoms
 
 Shake Bond Types
 
-1 1 1 1
-2 1 1 1
-3 1 1 1
+1 OW-HW OW-HW HW-OW-HW
+2 OW-HW OW-HW HW-OW-HW
+3 OW-HW OW-HW HW-OW-HW
 
 Special Bond Counts
 

files/tutorial6/SiO.data

@@ -7,24 +7,24 @@
 0 5.1463944279 ylo yhi
 0 5.1463944279 zlo zhi
 
-Masses
-
-1 28.0855
-2 15.9994
-
-Atoms #atom-ID molecule-ID atom-type q x y z
-
-1   1     1      1.1    	2.308807 0.000000 3.603467  
-2   1     1      1.1   	-1.154403 1.999485 1.801733 
-3   1     1      1.1    	-1.154403 -1.999485 0.000000
-4   1     2      -0.550000    	1.375998 1.140800 4.245244  
-5   1     2      -0.550000    	-1.675961 0.621249 7.848711 
-6   1     2      -0.550000    	0.299963 -1.762049 6.046977 
-7   1     2      -0.550000    	0.299963 1.762049 -4.245244 
-8   1     2      -0.550000    	-1.675961 -0.621249 -0.64177
-9   1     2      -0.550000    	1.375998 -1.140800 -2.443511
+Atom Type Labels
 
+1 Si
+2 O
 
+Masses
 
+Si 28.0855
+O 15.9994
 
+Atoms #atom-ID molecule-ID atom-type q x y z
 
+1   1     Si     1.1            2.308807 0.000000 3.603467
+2   1     Si     1.1           -1.154403 1.999485 1.801733
+3   1     Si     1.1           -1.154403 -1.999485 0.000000
+4   1     O      -0.550000      1.375998 1.140800 4.245244
+5   1     O      -0.550000     -1.675961 0.621249 7.848711
+6   1     O      -0.550000      0.299963 -1.762049 6.046977
+7   1     O      -0.550000      0.299963 1.762049 -4.245244
+8   1     O      -0.550000     -1.675961 -0.621249 -0.64177
+9   1     O      -0.550000      1.375998 -1.140800 -2.443511