Diffusion lammps (efficient_neuronet) Browse

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

spce.ff
View Options

			# SPC/E water (kJ/mol, A, deg)

			ATOMS
			# type m/uma q/e pot pars
			Ow Ow 15.999 -0.8476 lj 3.1655 0.6503
			Hw Hw 1.008 0.4238 lj 1.0000 0.0000

			BONDS
			# i j pot re/A ka/kJmol-1
			Ow Hw cons 1.000 4331.53

			ANGLES
			# i j k pot th/deg ka/kjmol-1
			Hw Ow Hw cons 109.47 317.57