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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10183 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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2013-06-28 21:28:15 +00:00
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20
potentials/MOH.nb3b.harmonic Normal file
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# 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 M M 0.00 0.00 2.80
O H H 0.00 0.00 1.20
O M H 6.35 120.00 0.00
O H M 6.35 120.00 0.00

20
potentials/MOH.nb3bharmonic Normal file
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@ -0,0 +1,20 @@
# 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 M M 0.00 0.00 2.80
O H H 0.00 0.00 1.20
O M H 6.35 120.00 0.00
O H M 6.35 120.00 0.00

1
potentials/README
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@ -24,6 +24,7 @@ eam.alloy EAM multi-element alloy, DYNAMO setfl format
eam.fs Finnis-Sinclair EAM format (single element or alloy) eam.fs Finnis-Sinclair EAM format (single element or alloy)
meam modified EAM (MEAM) library and individual elements/alloys meam modified EAM (MEAM) library and individual elements/alloys
meam.spline modified EAM (MEAM) spline potential meam.spline modified EAM (MEAM) spline potential
nb3b.harmonic nonbonded 3-body harmonic potential
reax ReaxFF potential (see README.reax for more info) reax ReaxFF potential (see README.reax for more info)
sw Stillinger-Weber potential sw Stillinger-Weber potential
tersoff Tersoff potential tersoff Tersoff potential