in.shake-001
e6ac7757a374lammm-master

in.shake-001
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			timer off
			units real
			atom_style full
			dimension 3

			read_data methanol.data
			pair_style lj/cut/coul/cut 9.0 9.0
			pair_coeff * 1 0.0 0.0
			pair_coeff * 2 0.0000 0.0000
			pair_coeff * 3 0.0000 0.0000
			bond_style harmonic
			angle_style harmonic

			bond_coeff 1 1000.00 1.0
			bond_coeff 2 1000.00 1.510
			angle_coeff 1 100.0 109.47

			timestep 1.0
			fix 2 all nve
			fix 1 all shake 0.0001 20 1 b 1 2 a 1
			velocity all create 300 432567 dist uniform

			run 1

			info all