Diffusion lammps (lammm-master-deprecated) Browse

lammps/examples/USER/fep/CC-CO/mols/CC-CO.zmat
9dd1fd29b218lammm-master-deprecated

CC-CO.zmat
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			CC->CO

			1 C-CO
			2 C-D 1 1.529
			3 H-D 2 1.090 1 109.5
			4 H-D 2 1.090 1 109.5 3 120.0
			5 H-D 2 1.090 1 109.5 3 240.0
			6 H-H1 1 1.090 2 109.5 3 180.0
			7 H-H1 1 1.090 2 109.5 4 180.0
			8 H-H1 1 1.090 2 109.5 5 180.0
			9 OHD- 1 1.410 2 1.0 3 0.0
			10 HOD- 9 0.945 1 109.5 2 180.0

			CC-CO.ff