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lammps/examples/nb3b/MOH.nb3b.harmonic
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MOH.nb3b.harmonic
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# 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
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