in.ellipse.gayberne
e2d5478a6cb8efficient_neuronet

in.ellipse.gayberne
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			# GayBerne ellipsoids in LJ background fluid

			units lj
			atom_style ellipsoid
			dimension 2

			lattice sq 0.02
			region box block 0 20 0 20 -0.5 0.5
			create_box 2 box
			create_atoms 1 box

			set group all type/fraction 2 0.1 95392
			set type 1 mass 1.0
			set type 2 mass 1.5
			set type 1 shape 1 1 1
			set type 2 shape 3 1 1
			set group all quat/random 18238

			compute rot all temp/asphere
			group spheroid type 1
			variable dof equal count(spheroid)+2
			compute_modify rot extra ${dof}

			velocity all create 2.4 87287 loop geom

			pair_style gayberne 1.0 3.0 1.0 4.0
			pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
			pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
			pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0

			#pair_style resquared 4.0
			#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
			#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
			#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0

			neighbor 0.8 bin

			thermo_style custom step c_rot epair etotal press vol
			thermo 100

			timestep 0.002

			compute q all property/atom quatw quati quatj quatk

			dump 1 all custom 100 dump.ellipse.gayberne &
			id type x y z c_q[1] c_q[2] c_q[3] c_q[4]

			#dump 1 all custom 100 dump.ellipse.resquared &
			# id type x y z c_q[1] c_q[2] c_q[3] c_q[4]

			fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 &
			mtk no pchain 0 tchain 1
			fix 2 all enforce2d

			compute_modify 1_temp extra ${dof}

			# equilibrate to shrink box around dilute system

			run 2000

			# run dynamics on dense system

			unfix 1
			fix 1 all nve/asphere

			run 2000