in.run-metal-nve
dbecbc3eec1fefficient_neuronet

in.run-metal-nve
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			#Input file for CO2
			boundary p p p
			units metal
			atom_style full
			read_data initial.conf
			mass 1 12.0107
			mass 2 15.9994
			pair_style lj/charmm/coul/long 16.0 18.0 18.0
			kspace_style pppm 5.0e-5
			pair_coeff 1 1 0.0023266827 2.800
			pair_coeff 1 2 0.0039798693 2.925
			pair_coeff 2 2 0.0068077011 3.050

			bond_style harmonic
			bond_coeff 1 0.0 1.16
			angle_style cosine
			angle_coeff 1 1000.0

			velocity all create 300.0 234324324 dist gaussian mom yes rot yes
			thermo_style multi
			thermo 100
			thermo_modify norm no

			fix 1 all nve
			fix 2 all shake 0.0001 20 1000 b 1
			#dump 1 all dcd 50 co2.dcd
			#dump_modify 1 unwrap yes
			timestep 0.001
			run 1000