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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15400 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2016-07-30 14:45:47 +00:00
parent ee86bd2463
commit 4eb6664ba8
1 changed files with 24 additions and 1 deletions
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25
potentials/MOH.nb3b.harmonic
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@ -14,8 +14,31 @@
# (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 H H 0.00 0.00 1.20
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