in.ZnOH2
a23a2407a716lammm-master-deprecated

in.ZnOH2
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			# REAX potential for ZnOH2 system
			# .....

			units real

			atom_style charge
			read_data data.ZnOH2

			pair_style reax/c lmp_control
			pair_coeff * * ffield.reax.ZnOH H O Zn

			neighbor 2 bin
			neigh_modify every 10 delay 0 check no

			fix 1 all nve
			fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
			fix 3 all temp/berendsen 500.0 500.0 100.0

			timestep 0.25

			#dump 1 all atom 30 dump.reax.znoh

			run 3000