in.tip4p-long-omp
576c6315c7f1efficient_neuronet

in.tip4p-long-omp
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			# water

			atom_style full
			package omp 0
			newton on on
			units metal
			dimension 3
			boundary p p p
			read_data data.tip4p

			# Define interaction parameters
			pair_style lj/cut/coul/long/tip4p/omp 2 1 1 1 0.1250 12.000
			bond_style harmonic
			angle_style harmonic

			pair_coeff * * 0.0 0.0 12.0
			pair_coeff 2 2 0.00705684 3.16435 12.0

			kspace_style pppm/tip4p 1.0e-4
			kspace_modify order 4

			bond_style harmonic
			angle_style harmonic
			bond_coeff 1 19.51 0.9572
			angle_coeff 1 2.39 104.52
			fix 1 all shake 0.0001 20 0 b 1 a 1

			# initialize
			thermo 50

			fix NPT all nvt temp 298.3 298.3 0.01 drag 0.5
			run 1000