diff --git a/examples/hBN-momolayer-5nm.data b/examples/hBN-momolayer-5nm.data deleted file mode 100644 index 18ae541279..0000000000 --- a/examples/hBN-momolayer-5nm.data +++ /dev/null @@ -1,892 +0,0 @@ - Makeup graphene nanoribbon on hBN - - 880 atoms - - 2 atom types - - 0.000000000000000 46.152979739999999 xlo xhi - 0.000000000000000 48.443364211584992 ylo yhi - 0.000000000000000 100.000000000000000 zlo zhi - - Atoms - - 1 1 0.420 0.000000000000000 0.000000000000000 0.000000000000000 - 2 2 -0.420 0.698900000000000 1.210530287683010 0.000000000000000 - 3 1 0.420 2.096700000000000 1.210530287683010 0.000000000000000 - 4 2 -0.420 2.795600000000000 0.000000000000000 0.000000000000000 - 5 1 0.420 4.193400000000000 0.000000000000000 0.000000000000000 - 6 2 -0.420 4.892300000000000 1.210530287683010 0.000000000000000 - 7 1 0.420 6.290100000000000 1.210530287683010 0.000000000000000 - 8 2 -0.420 6.989000000000000 0.000000000000000 0.000000000000000 - 9 1 0.420 8.386799999999999 0.000000000000000 0.000000000000000 - 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880 2 -0.420 44.729599999999998 46.000150931954380 0.000000000000000 diff --git a/examples/in.hBN_shift b/examples/in.hBN_shift deleted file mode 100644 index b3035dc715..0000000000 --- a/examples/in.hBN_shift +++ /dev/null @@ -1,37 +0,0 @@ -# Initialization -units metal -boundary p p p -atom_style charge -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use different molecule ids for each layer of hBN -# so that inter- and intra-layer -# interactions can be specified separately -read_data hBN-momolayer-5nm.data -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate - -######################## Potential defition ######################## -pair_style tersoff shift 0.05 -pair_coeff * * BNC.tersoff B N -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -#### Simulation settings #### -timestep 0.001 -velocity all create 300.0 4928459 loop geom -fix thermostat all nve - -############# Output ############### -thermo 100 -thermo_style custom step etotal pe ke temp -#thermo_modify lost warn -thermo_modify line one format float %20.16g lost warn - -###### Run molecular dynamics ###### -run 1000