Diffusion lammps (lammm-master-deprecated) Browse

lammps/test/02_commands/butane.data
874bd68cd12flammm-master-deprecated

butane.data
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			LAMMPS Description

			4 atoms
			3 bonds
			2 angles
			1 dihedrals

			3 atom types
			1 bond types
			1 angle types
			1 dihedral types

			0.000000 40.0000 xlo xhi
			0.000000 40.0000 ylo yhi
			0.000000 40.0000 zlo zhi

			Masses

			1 14.1707
			2 15.2507
			3 16.3307

			Bond Coeffs

			1 80.0 1.54

			Angle Coeffs

			1 62.0022 114

			Pair Coeffs

			1 0.091411522 3.95
			2 0.194746286 3.75
			3 0.294106636 3.73

			Atoms

			1 1 2 0.0 11.00 11.00 10.00
			2 1 1 0.0 10.00 12.00 10.00
			3 1 1 0.0 12.00 12.00 10.00
			4 1 2 0.0 13.00 11.00 9.00

			Velocities

			1 0.0 0.0 0.0
			2 0.0 0.0 0.0
			3 0.0 0.0 0.0
			4 0.0 0.0 0.0

			Bonds

			1 1 1 2
			2 1 2 3
			3 1 3 4

			Angles

			1 1 1 2 3
			2 1 2 3 4

			Dihedrals

			1 1 1 2 3 4