finalized tutorial 8

Author: simongravelle

figures/REACT-final.png

@@ -0,0 +1,21 @@
+
+units real
+boundary p p p
+atom_style full
+
+kspace_style pppm 1.0e-5
+pair_style lj/class2/coul/long 8.5
+angle_style class2
+bond_style class2
+dihedral_style class2
+improper_style class2
+
+pair_modify tail yes mix sixthpower
+special_bonds lj/coul 0 0 1
+
+read_data mixing.data &
+  extra/bond/per/atom 5  &
+  extra/angle/per/atom 15 &
+  extra/dihedral/per/atom 15 &
+  extra/improper/per/atom 25 &
+  extra/special/per/atom 25

figures/REACT-mixing.png

@@ -24,8 +24,8 @@ create_atoms 0 random 200 8305 NULL overlap 2.75 &
 minimize 1.0e-4 1.0e-6 100 1000
 reset_timestep 0
 
-velocity all create 300.0 9845 dist gaussian rot yes
-fix mynvt all nvt temp 300 300 100
+velocity all create 530 9845 dist gaussian rot yes
+fix mynvt all nvt temp 530 530 100
 
 fix mydef all deform 1 y erate -0.0001 z erate -0.0001
 variable rho equal density
@@ -47,8 +47,8 @@ dump viz all image 1000 myimage-*.ppm &
   view 90 0 zoom 1.8 fsaa yes bond atom 0.5
 dump_modify viz backcolor white &
   acolor cp gray acolor c=1 gray &
-  acolor c= gray acolor c1 gray &
-  acolor c2 gray acolor c3 gray &
+  acolor c= gray acolor c1 deeppink &
+  acolor c2 deeppink acolor c3 deeppink &
   adiam cp 0.3 adiam c=1 0.3 &
   adiam c= 0.3 adiam c1 0.3 &
   adiam c2 0.3 adiam c3 0.3 &