Diffusion lammps (efficient_neuronet) Browse

lammps/test/01_run_std/molecule.dimer.shake
c954b454bac9efficient_neuronet

molecule.dimer.shake
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			# dimer molecule

			2 atoms
			1 bonds

			Coords

			1 0 0 0
			2 1 0 0

			Types

			1 2
			2 3

			Bonds

			1 1 1 2

			Special Bond Counts

			1 1 0 0
			2 1 0 0

			Special Bonds

			1 2
			2 1

			Shake Flags

			1 2
			2 2

			Shake Atoms

			1 1 2
			2 1 2

			Shake Bond Types

			1 1
			2 1