in.lj-sdk
e6ac7757a374efficient_neuronet

in.lj-sdk
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			# Solvated 5-mer peptide slab

			units real
			dimension 3
			atom_style angle

			# enforce that in z-direction there is only one
			# processor (could be two) for optimal performance
			processors * * 1

			# read topology
			read_data data.lj-sdk

			pair_style lj/sdk 15.0
			bond_style harmonic
			angle_style sdk
			special_bonds lj/coul 0.0 0.0 1.0

			mass 1 31.035
			mass 2 44.054
			mass 3 42.081
			mass 4 29.062
			mass 5 54.000

			pair_coeff 1 1 lj9_6 0.4491 3.7130
			pair_coeff 1 2 lj9_6 0.4400 3.8900
			pair_coeff 1 3 lj9_6 0.3650 3.9870
			pair_coeff 1 4 lj9_6 0.3800 3.8400
			pair_coeff 1 5 lj12_4 0.7000 3.9500
			pair_coeff 2 2 lj9_6 0.4050 4.2500
			pair_coeff 2 3 lj9_6 0.3770 4.2740
			pair_coeff 2 4 lj9_6 0.3700 4.1400
			pair_coeff 2 5 lj12_4 0.5700 4.3100
			pair_coeff 3 3 lj9_6 0.4200 4.5060
			pair_coeff 3 4 lj9_6 0.3620 4.3635
			pair_coeff 3 5 lj12_4 0.3400 4.4385
			pair_coeff 4 4 lj9_6 0.3120 4.2210
			pair_coeff 4 5 lj12_4 0.2900 4.2960
			pair_coeff 5 5 lj12_4 0.8950 4.3710

			bond_coeff 1 15.00 2.79
			bond_coeff 2 4.900 3.28
			bond_coeff 3 7.100 3.56
			bond_coeff 4 6.160 3.64
			bond_coeff 5 9.000 3.13

			angle_coeff 1 3.000 131.0 1.0
			angle_coeff 2 3.400 132.0 1.0
			angle_coeff 3 3.200 146.0 1.0
			angle_coeff 4 1.500 172.0 1.0
			angle_coeff 5 1.190 173.0 1.0
			angle_coeff 6 1.600 172.0 1.0

			neighbor 2.0 bin
			neigh_modify delay 5

			timestep 5.0

			fix 1 all nvt temp 303.0 303.0 100.0

			thermo 10
			run 100