in.gb
775e8f3cc8f5lammm-master-deprecated

in.gb
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			# Gay-Berne benchmark
			# biaxial ellipsoid mesogens in isotropic phase
			# shape: 2 1.5 1
			# cutoff 4.0 with skin 0.8
			# NPT, T=2.4, P=8.0

			units lj
			atom_style ellipsoid

			# creation
			#lattice sc 0.22
			#region box block 0 32 0 32 0 32
			#create_box 1 box
			#create_atoms 1 box
			#set group all shape 1.0 1.5 2.0
			#set group all quat/random 982381
			#set group all mass 1.5

			read_data data.gb

			# reset to make sure we have the correct info
			set group all mass 1.5
			set group all shape 1.0 1.5 2.0

			compute rot all temp/asphere
			group spheroid type 1
			variable dof equal count(spheroid)+3
			compute_modify rot extra ${dof}

			velocity all create 2.4 41787 loop geom

			pair_style gayberne 1.0 3.0 1.0 4.0
			pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2

			neighbor 0.75 bin

			timestep 0.0015
			thermo 10

			# equilibration run
			#fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
			#compute_modify 1_temp extra ${dof}
			#run 100
			#write_restart tmp.restart

			fix 1 all npt/asphere temp 2.4 2.4 0.2 iso 8.0 8.0 0.2
			run 100