2015-07-07 00:34:33 +08:00
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# DATE: 2013-06-28 CONTRIBUTOR: Todd Zeitler, tzeitle@sandia.gov CITATION: none
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2014-05-03 04:47:23 +08:00
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# nb3b/harmonic (nonbonded 3-body harmonic) parameters for various elements
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#
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# multiple entries can be added to this file, LAMMPS reads the ones it needs
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#
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# these entries are in LAMMPS "real" units:
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# k [kcal/mol/rad^2], theta_0 [degrees], cutoff [Angstroms]
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#
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# format of a single entry (one or more lines):
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# element 1 (central atom), element 2, element 3,
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# k_theta, theta_0, cutoff
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#
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# (ijj)-->determines cutoff for i-j distance
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# (jik)-->determines k, theta_0 for i-j-k angle term
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#
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2015-07-07 00:34:33 +08:00
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# ielem jelem kelem k theta_0 cutoff
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O M M 0.00 0.00 2.80
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2014-05-03 04:47:23 +08:00
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O H H 0.00 0.00 1.20
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2015-07-07 00:34:33 +08:00
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O M H 6.35 120.00 0.00
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O H M 6.35 120.00 0.00
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