Diffusion lammps (lammm-master-deprecated) Browse

lammps/examples/USER/fep/CH4-CF4/mols/CF4-CH4.zmat
69c06791a580lammm-master-deprecated

CF4-CH4.zmat
View Options

			CF4->CH4

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

			rCH = 1.090
			rCF = 1.332

			CH4-CF4.ff