in.micelle
b704a82dafc5lammm-devel

in.micelle
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			# 2d micelle simulation

			dimension 2

			neighbor 0.3 bin
			neigh_modify delay 5

			atom_style bond

			# Soft potential push-off

			read_data data.micelle
			special_bonds 0 1 1

			pair_style soft 1.12246
			pair_coeff * * 1.0 20.0 1.12246

			bond_style harmonic
			bond_coeff 1 50.0 0.75

			velocity all create 0.45 2349852

			fix 1 all nve
			fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
			fix 3 all enforce2d

			thermo 50
			run 1000

			# Main run

			pair_style lj/cut 2.5

			# solvent/head - full-size and long-range

			pair_coeff 1 1 1.0 1.0 2.5
			pair_coeff 2 2 1.0 1.0 2.5
			pair_coeff 1 2 1.0 1.0 2.5

			# tail/tail - size-averaged and long-range

			pair_coeff 3 3 1.0 0.75 2.5
			pair_coeff 4 4 1.0 0.50 2.5
			pair_coeff 3 4 1.0 0.67 2.5

			# solvent/tail - full-size and repulsive

			pair_coeff 1 3 1.0 1.0 1.12246
			pair_coeff 1 4 1.0 1.0 1.12246

			# head/tail - size-averaged and repulsive

			pair_coeff 2 3 1.0 0.88 1.12246
			pair_coeff 2 4 1.0 0.75 1.12246

			thermo 1000
			dump 1 all atom 500 dump.micelle

			reset_timestep 0
			run 60000