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Searched refs:dihedral_coeff (Results 1 – 25 of 75) sorted by relevance

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/dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000/
H A DIFF-supermodel.params1257 dihedral_coeff 1 aat 0.0000 92.9000 123.7000
1258 dihedral_coeff 2 aat 0.0000 78.4000 123.7000
1259 dihedral_coeff 3 aat 0.0000 94.7000 123.7000
1260 dihedral_coeff 4 aat 0.0000 166.7000 123.7000
1261 dihedral_coeff 5 aat 0.0000 95.6000 123.7000
1262 dihedral_coeff 6 aat 0.0000 92.9000 101.6000
1263 dihedral_coeff 7 aat 0.0000 92.9000 127.2000
1264 dihedral_coeff 8 aat 0.0000 98.2000 101.6000
1265 dihedral_coeff 9 aat 0.0000 98.2000 127.2000
1266 dihedral_coeff 10 aat 0.0000 92.9000 101.6000
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/doc/src/
H A Ddihedral_class2.rst23 dihedral_coeff 1 100 75 100 70 80 60
24 dihedral_coeff * mbt 3.5945 0.1704 -0.5490 1.5228
27 dihedral_coeff * aat -13.5271 110.2453 105.1270
28 dihedral_coeff * bb13 0.0 1.0119 1.1010
58 defined for each dihedral type via the :doc:`dihedral_coeff <dihedral_coeff>`
73 :doc:`dihedral_coeff <dihedral_coeff>` command in the input script lists
87 :doc:`dihedral_coeff <dihedral_coeff>` command in the input script lists
105 :doc:`dihedral_coeff <dihedral_coeff>` command in the input script lists
126 <dihedral_coeff>` command in the input script lists 4 coefficients,
142 :doc:`dihedral_coeff <dihedral_coeff>` command in the input script lists
[all …]
H A Ddihedral_opls.rst24 dihedral_coeff 1 1.740 -0.157 0.279 0.00 # CT-CT-CT-CT
25 dihedral_coeff 2 0.000 0.000 0.366 0.000 # CT-CT-CT-HC
26 dihedral_coeff 3 0.000 0.000 0.318 0.000 # HC-CT-CT-HC
44 :doc:`dihedral_coeff <dihedral_coeff>` command as in the example above, or in
69 :doc:`dihedral_coeff <dihedral_coeff>`
H A Ddihedral_coeff.rst1 .. index:: dihedral_coeff
3 dihedral_coeff command
11 dihedral_coeff N args
21 dihedral_coeff 1 80.0 1 3
22 dihedral_coeff * 80.0 1 3 0.5
23 dihedral_coeff 2* 80.0 1 3 0.5
42 Note that using a dihedral_coeff command can override a previous setting
48 dihedral_coeff * 80.0 1 3
49 dihedral_coeff 2 200.0 1 3
52 same format as the arguments of the dihedral_coeff command in an input
[all …]
H A Ddihedral_hybrid.rst21 dihedral_coeff 1 harmonic 6.0 1 3
22 dihedral_coeff 2* helix 10 10 10
33 :doc:`dihedral_coeff <dihedral_coeff>` command or in the data file.
35 In the dihedral_coeff commands, the name of a dihedral style must be
38 dihedral_coeff commands set dihedrals of dihedral type 1 to be
77 in place of a dihedral style, either in a input script dihedral_coeff
92 restart file, you need to re-specify dihedral_coeff commands.
97 :doc:`dihedral_coeff <dihedral_coeff>`
H A Ddihedral_nharmonic.rst22 dihedral_coeff * 3 10.0 20.0 30.0
34 :doc:`dihedral_coeff <dihedral_coeff>` command as in the example above, or in
60 :doc:`dihedral_coeff <dihedral_coeff>`
H A Ddihedral_style.rst37 a data or restart file or via the :doc:`dihedral_coeff <dihedral_coeff>`
42 :doc:`dihedral_coeff <dihedral_coeff>` commands do not need to be
80 :doc:`dihedral_coeff <dihedral_coeff>` command to account for this
87 specified by the associated :doc:`dihedral_coeff <dihedral_coeff>` command.
91 specified by the associated :doc:`dihedral_coeff <dihedral_coeff>`
133 :doc:`dihedral_coeff <dihedral_coeff>`
H A Ddihedral_multi_harmonic.rst22 dihedral_coeff 1 20 20 20 20 20
34 :doc:`dihedral_coeff <dihedral_coeff>` command as in the example above, or in
60 :doc:`dihedral_coeff <dihedral_coeff>`
H A Ddihedral_fourier.rst23 dihedral_coeff 1 3 -0.846200 3 0.0 7.578800 1 0 0.138000 2 -180.0
35 :doc:`dihedral_coeff <dihedral_coeff>` command as in the example above, or in
64 :doc:`dihedral_coeff <dihedral_coeff>`
H A Ddihedral_quadratic.rst22 dihedral_coeff 100.0 80.0
37 the :doc:`dihedral_coeff <dihedral_coeff>` command as in the example
65 :doc:`dihedral_coeff <dihedral_coeff>`
H A Ddihedral_harmonic.rst24 dihedral_coeff 1 80.0 1 2
36 :doc:`dihedral_coeff <dihedral_coeff>` command as in the example above, or in
73 :doc:`dihedral_coeff <dihedral_coeff>`
H A Ddihedral_helix.rst22 dihedral_coeff 1 80.0 100.0 40.0
44 :doc:`dihedral_coeff <dihedral_coeff>` command as in the example above, or in
68 :doc:`dihedral_coeff <dihedral_coeff>`
H A Ddihedral_zero.rst20 dihedral_coeff *
36 section for any dihedral style. Similarly, any dihedral_coeff commands
39 Note that the :doc:`dihedral_coeff <dihedral_coeff>` command must be
H A Ddihedral_cosine_shift_exp.rst22 dihedral_coeff 1 10.0 45.0 2.0
48 the :doc:`dihedral_coeff <dihedral_coeff>` command as in the example
73 :doc:`dihedral_coeff <dihedral_coeff>`,
H A Ddihedral_spherical.rst18 dihedral_coeff 1 1 286.1 1 124 1 1 90.0 0 1 90.0 0
19 dihedral_coeff 1 3 69.3 1 93.9 1 1 90 0 1 90 0 &
59 :doc:`dihedral_coeff <dihedral_coeff>` command as in the example above, or in
98 :doc:`dihedral_coeff <dihedral_coeff>`
H A Ddihedral_table.rst31 dihedral_coeff 1 file.table DIH_TABLE1
32 dihedral_coeff 2 file.table DIH_TABLE2
36 dihedral_coeff 1 aat 1.0 177 180 file.table DIH_TABLE1
37 dihedral_coeff 2 aat 0.5 170 180 file.table DIH_TABLE2
45 read by the :doc:`dihedral_coeff <dihedral_coeff>` command. For
68 for each dihedral type via the :doc:`dihedral_coeff <dihedral_coeff>`
80 defined for each dihedral type via the :doc:`dihedral_coeff
81 <dihedral_coeff>` command as in the example above.
150 :doc:`dihedral_coeff <dihedral_coeff>` command. The next line lists (in
241 dihedral_coeff commands do need to be specified in the restart input
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/gauss_diel/
H A Din.gauss-diel63 dihedral_coeff 1 5.7431 -2.53241 5.0742 0.0 # HG CM CM CM FROM TOP
64 dihedral_coeff 2 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
65 dihedral_coeff 3 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
66 dihedral_coeff 4 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
67 dihedral_coeff 5 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
68 dihedral_coeff 6 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
69 dihedral_coeff 7 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
70 dihedral_coeff 8 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
71 dihedral_coeff 9 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
72 dihedral_coeff 10 5.7431 -2.53241 5.0742 0.0 # CM CM CM CT FROM TOP
H A Din.gauss-diel-cg63 dihedral_coeff 1 5.7431 -2.53241 5.0742 0.0 # HG CM CM CM FROM TOP
64 dihedral_coeff 2 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
65 dihedral_coeff 3 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
66 dihedral_coeff 4 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
67 dihedral_coeff 5 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
68 dihedral_coeff 6 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
69 dihedral_coeff 7 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
70 dihedral_coeff 8 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
71 dihedral_coeff 9 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
72 dihedral_coeff 10 5.7431 -2.53241 5.0742 0.0 # CM CM CM CT FROM TOP
H A Din.gauss-diel-split66 dihedral_coeff 1 5.7431 -2.53241 5.0742 0.0 # HG CM CM CM FROM TOP
67 dihedral_coeff 2 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
68 dihedral_coeff 3 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
69 dihedral_coeff 4 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
70 dihedral_coeff 5 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
71 dihedral_coeff 6 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
72 dihedral_coeff 7 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
73 dihedral_coeff 8 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
74 dihedral_coeff 9 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
75 dihedral_coeff 10 5.7431 -2.53241 5.0742 0.0 # CM CM CM CT FROM TOP
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/mofff/
H A Din.hkust172 dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2…
73 dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
74 dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
75 dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
76 dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_…
77 dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_…
78 dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,c…
79 dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2…
80 dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1…
81 dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,…
H A Din.hkust1_long73 dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2…
74 dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
75 dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
76 dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
77 dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_…
78 dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_…
79 dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,c…
80 dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2…
81 dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1…
82 dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,…
H A Dlog.27Nov18.hkust1.g++.499 dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2…
100 dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
101 dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
102 dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
103 dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_…
104 dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_…
105 dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,c…
106 dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2…
107 dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1…
108 dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,…
H A Dlog.27Nov18.hkust1.g++.199 dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2…
100 dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
101 dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
102 dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
103 dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_…
104 dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_…
105 dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,c…
106 dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2…
107 dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1…
108 dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,…
H A Dlog.27Nov18.hkust1_long.g++.4100 dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2…
101 dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
102 dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
103 dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
104 dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_…
105 dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_…
106 dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,c…
107 dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2…
108 dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1…
109 dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,…
H A Dlog.27Nov18.hkust1_long.g++.1100 dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2…
101 dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
102 dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
103 dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c…
104 dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_…
105 dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_…
106 dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,c…
107 dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2…
108 dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1…
109 dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,…

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