in.comb3
No OneTemporary
Actions

Subscribers

None

File Metadata

	# 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