in.micelle
3214d639aa2elammm-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 fene

			pair_style soft 1.12246
			pair_coeff * * 0.0 1.12246

			bond_style harmonic
			bond_coeff 1 50.0 0.75

			velocity all create 0.45 2349852

			variable prefactor equal ramp(1.0,20.0)

			fix 1 all nve
			fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
			fix 3 all adapt 1 pair soft a * * v_prefactor
			fix 4 all enforce2d

			thermo 50
			run 1000

			unfix 3

			# 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 2000 dump.micelle

			#dump 2 all image 2000 image.*.jpg type type zoom 1.6
			#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75

			#dump 3 all movie 2000 movie.mpg type type zoom 1.6
			#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75

			reset_timestep 0
			run 60000