Diffusion lammps (lammm-master-deprecated) Browse

lammps/examples/USER/hadress/Relaxation/molecule
2f5827189b3clammm-master-deprecated

molecule
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			# molecule

			3 atoms
			2 bonds
			1 angles
			0 dihedrals
			0 impropers

			Coords

			1 0 0 0
			2 0.790422368 0.612562225 0
			3 -0.790422368 0.612562225 0

			Types

			1 1
			2 2
			3 2

			moltypeH
			1 1
			2 1
			3 1

			replambdaH

			1 1
			2 0
			3 0

			Charges

			1 -0.8472
			2 0.4236
			3 0.4236

			Masses

			1 15.9994
			2 1.00794
			3 1.00794

			Diameters

			1 1.563111282
			2 0.622023675
			3 0.622023675

			Bonds

			1 1 1 2
			2 1 1 3

			Angles

			1 1 2 1 3

			Special Bond Counts

			1 2 0 0
			2 1 0 0
			3 1 0 0

			Special Bonds

			1 2 3
			2 1
			3 1