diff --git a/examples/wall/in.wall.block b/examples/wall/in.wall.block new file mode 100644 index 0000000000..7e18d9ab4c --- /dev/null +++ b/examples/wall/in.wall.block @@ -0,0 +1,40 @@ + +units real + +molecule water tip3p.mol +atom_style full + +variable radius equal 100.0 +region box block $(-v_radius) $(v_radius) $(-v_radius) $(v_radius) $(-v_radius) $(v_radius) +create_box 2 box bond/types 1 angle/types 1 & + extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 + +mass 1 15.9994 +mass 2 1.008 + +bond_style zero +bond_coeff 1 0.9574 +angle_style zero +angle_coeff 1 104.52 + +region block1 block -80 80 -80 80 -80 80 +region block2 block -70 70 -70 70 -70 70 +create_atoms 0 random 5000 12345 block2 mol water 12345 overlap 2 + +thermo 1 +thermo_style custom step time spcpu temp press etotal pe + +fix wall all wall/region block1 harmonic 1000.0 0.0 2.5 +fix_modify wall energy yes + +pair_style lj/cut/coul/cut 8.0 +pair_coeff 1 1 0.1521 3.1507 +pair_coeff 2 2 0.0 1.0 +velocity all create 300.0 12345 +fix 1 all nvt temp 300 300 100.0 +fix 2 all shake 0.001 10 10000 b 1 a 1 + +dump 2 all movie 10 wall.block.mpg type type size 1500 1500 fsaa yes +dump_modify 2 pad 4 acolor * white/red/green/blue/aqua/magenta + +run 100 diff --git a/examples/wall/in.wall.sphere b/examples/wall/in.wall.sphere new file mode 100644 index 0000000000..5b412ad061 --- /dev/null +++ b/examples/wall/in.wall.sphere @@ -0,0 +1,40 @@ + +units real + +molecule water tip3p.mol +atom_style full + +variable radius equal 100.0 +region box block $(-v_radius) $(v_radius) $(-v_radius) $(v_radius) $(-v_radius) $(v_radius) +create_box 2 box bond/types 1 angle/types 1 & + extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 + +mass 1 15.9994 +mass 2 1.008 + +bond_style zero +bond_coeff 1 0.9574 +angle_style zero +angle_coeff 1 104.52 + +region sphere1 sphere 0 0 0 $(v_radius-10) side in +region sphere2 sphere 0 0 0 $(v_radius-20) side in +create_atoms 0 random 1000 12345 sphere2 mol water 12345 overlap 1.33 + +thermo 1 +thermo_style custom step time spcpu temp press etotal pe + +fix wall all wall/region sphere1 harmonic 1000.0 0.0 2.5 +fix_modify wall energy yes + +pair_style lj/cut/coul/cut 8.0 +pair_coeff 1 1 0.1521 3.1507 +pair_coeff 2 2 0.0 1.0 +velocity all create 300.0 12345 +fix 1 all nvt temp 300 300 100.0 +fix 2 all shake 0.001 10 10000 b 1 a 1 + +dump 2 all movie 10 wall.sphere.mpg type type size 1500 1500 fsaa yes +dump_modify 2 pad 4 acolor * white/red/green/blue/aqua/magenta + +run 100 diff --git a/examples/wall/tip3p.mol b/examples/wall/tip3p.mol new file mode 100644 index 0000000000..fe8410632e --- /dev/null +++ b/examples/wall/tip3p.mol @@ -0,0 +1,62 @@ +# Water molecule. TIP3P geometry + +3 atoms +2 bonds +1 angles + +Coords + +1 0.00000 -0.06556 0.00000 +2 0.75695 0.52032 0.00000 +3 -0.75695 0.52032 0.00000 + +Types + +1 1 +2 2 +3 2 + +Charges + +1 -0.834 +2 0.417 +3 0.417 + +Bonds + +1 1 1 2 +2 1 1 3 + +Angles + +1 1 2 1 3 + +Shake Flags + +1 1 +2 1 +3 1 + +Shake Atoms + +1 1 2 3 +2 1 2 3 +3 1 2 3 + +Shake Bond Types + +1 1 1 1 +2 1 1 1 +3 1 1 1 + +Special Bond Counts + +1 2 0 0 +2 1 1 0 +3 1 1 0 + +Special Bonds + +1 2 3 +2 1 3 +3 1 2