in.bilayer-graphene
2cf83d9fca6elammm-devel

in.bilayer-graphene
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			# Initialization
			units metal
			boundary p p p
			atom_style atomic
			processors * * 1 # domain decomposition over x and y

			# System and atom definition
			# we use 2 atom types so that inter- and intra-layer
			# interactions can be specified separately
			read_data data.bilayer-graphene # read lammps data file
			mass 1 12.0107 # carbon mass (g/mole) \| membrane
			mass 2 12.0107 # carbon mass (g/mole) \| adsorbate
			# Neighbor update settings
			neighbor 2.0 bin
			neigh_modify every 1
			neigh_modify delay 0
			neigh_modify check yes
			# Separate atom groups
			group membrane type 1
			group adsorbant type 2

			######################## Potential defition ########################
			pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0
			####################################################################
			pair_coeff * * rebo CH.airebo C C # chemical
			pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range
			####################################################################

			#### Simulation settings ####
			timestep 0.0001
			velocity all create 300.0 12345
			fix thermostat all nve
			compute COM1 membrane com
			compute COM2 adsorbant com
			############################

			# Output
			#dump 1 all xyz 100 trajec.xyz
			#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C"
			thermo 10
			thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu
			thermo_modify line one format float %14.8f

			###### Run molecular dynamics ######
			run 1000