Diffusion lammps (efficient_neuronet) Browse

lammps/examples/USER/fep/CH4-CF4/mols/CH4-CF4.zmat
69c06791a580efficient_neuronet

CH4-CF4.zmat
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			CH4->CF4

			1 C-CF
			2 H-D 1 rCH
			3 H-D 1 rCH 2 109.5
			4 H-D 1 rCH 2 109.5 3 120.0
			5 H-D 1 rCH 2 109.5 3 -120.0
			6 FD- 1 rCF 2 109.5 3 -120.0
			7 FD- 1 rCF 2 109.5 3 120.0
			8 FD- 1 rCF 7 109.5 5 120.0
			9 FD- 1 rCF 7 109.5 5 -120.0

			rCH = 1.090
			rCF = 1.332

			CH4-CF4.ff