Diffusion lammps (lammm-master-deprecated) Browse

lammps/test/02_commands/methanol.data
b58667ce16bblammm-master-deprecated

methanol.data
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			LAMMPS Atom File

			3 atoms
			2 bonds
			1 angles
			0 dihedrals
			3 atom types
			2 bond types
			1 angle types

			0.000000 100.00 xlo xhi
			0.000000 100.00 ylo yhi
			-100.000000 120.0 zlo zhi

			Masses

			1 15.994000
			2 1.007940
			3 28.085000

			Atoms

			1 1 1 -0.710000 0.000000 0.000000 8.056193
			2 1 3 0.310000 0.000000 0.000000 6.546193
			3 1 2 0.400000 0.277602 -0.901021 8.389507

			Bonds

			1 1 3 1
			2 2 1 2

			Angles

			1 1 2 1 3