Diffusion lammps (efficient_neuronet) Browse

lammps/examples/USER/fep/CC-CO/mols/CO-CC.zmat
69c06791a580efficient_neuronet

CO-CC.zmat
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			CO->CC

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

			CC-CO.ff