in.comb3
1dbd52a30cf7lammm-master-deprecated

in.comb3
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			# Graphene-OH on Cu2O (110) surface

			units metal
			atom_style charge
			dimension 3
			boundary p p p

			read_data data.comb3-OHCCu

			mass 1 16.0
			mass 2 63.5
			mass 3 1.00
			mass 4 12.0
			mass 5 12.0

			pair_style comb3 polar_off
			pair_coeff * * ffield.comb3 O Cu H C C

			neighbor 2.0 bin
			neigh_modify every 1 delay 0 check yes

			#dump 1 all cfg 10 *.cfg mass type xs ys zs id type q
			#dump_modify 1 element O Cu H C C

			fix 1 all nve
			fix 2 all qeq/comb 10 1e-3 file fq.out

			timestep 0.00020

			thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz
			thermo_modify norm yes
			velocity all create 300.0 2398378
			thermo 10
			run 100