MOH.nb3b.harmonic
775e8f3cc8f5lammm-master

MOH.nb3b.harmonic
View Options

			# DATE: 2016-07-29 CONTRIBUTOR: Todd Zeitler, tzeitle@sandia.gov CITATION: none
			# nb3b/harmonic (nonbonded 3-body harmonic) parameters for various elements
			#
			# multiple entries can be added to this file, LAMMPS reads the ones it needs
			#
			# these entries are in LAMMPS "real" units:
			# k [kcal/mol/rad^2], theta_0 [degrees], cutoff [Angstroms]
			#
			# format of a single entry (one or more lines):
			# element 1 (central atom), element 2, element 3,
			# k_theta, theta_0, cutoff
			#
			# (ijj)-->determines cutoff for i-j distance
			# (jik)-->determines k, theta_0 for i-j-k angle term
			#
			# ielem jelem kelem k theta_0 cutoff
			O O O 0.00 0.00 0.00
			O O M 0.00 0.00 0.00
			O O H 0.00 0.00 0.00
			O M M 0.00 0.00 2.80
			O M O 0.00 0.00 0.00
			O M H 6.35 120.00 0.00
			O H H 0.00 0.00 1.20
			O H O 0.00 0.00 0.00
			O H M 6.35 120.00 0.00
			M M M 0.00 0.00 0.00
			M M H 0.00 0.00 0.00
			M M O 0.00 0.00 0.00
			M O O 0.00 0.00 2.80
			M O M 0.00 0.00 2.80
			M O H 6.35 120.00 0.00
			M H H 0.00 0.00 0.00
			M H M 0.00 0.00 0.00
			M H O 0.00 0.00 0.00
			H H H 0.00 0.00 0.00
			H H M 0.00 0.00 0.00
			H H O 0.00 0.00 0.00
			H O O 0.00 0.00 1.20
			H O H 0.00 0.00 1.20
			H O M 6.35 120.00 0.00
			H M M 0.00 0.00 0.00
			H M O 0.00 0.00 0.00
			H M H 0.00 0.00 0.00