/dports/science/openkim-models/openkim-models-2021-01-28/simulator-models/Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000/ |
H A D | IFF-supermodel.params | 1257 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 …]
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/dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
H A D | dihedral_class2.rst | 23 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 …]
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H A D | dihedral_opls.rst | 24 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>`
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H A D | dihedral_coeff.rst | 1 .. 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 …]
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H A D | dihedral_hybrid.rst | 21 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>`
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H A D | dihedral_nharmonic.rst | 22 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>`
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H A D | dihedral_style.rst | 37 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>`
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H A D | dihedral_multi_harmonic.rst | 22 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>`
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H A D | dihedral_fourier.rst | 23 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>`
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H A D | dihedral_quadratic.rst | 22 dihedral_coeff 100.0 80.0 37 the :doc:`dihedral_coeff <dihedral_coeff>` command as in the example 65 :doc:`dihedral_coeff <dihedral_coeff>`
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H A D | dihedral_harmonic.rst | 24 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>`
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H A D | dihedral_helix.rst | 22 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>`
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H A D | dihedral_zero.rst | 20 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
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H A D | dihedral_cosine_shift_exp.rst | 22 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>`,
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H A D | dihedral_spherical.rst | 18 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>`
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H A D | dihedral_table.rst | 31 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 …]
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/gauss_diel/ |
H A D | in.gauss-diel | 63 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
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H A D | in.gauss-diel-cg | 63 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
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H A D | in.gauss-diel-split | 66 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
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/mofff/ |
H A D | in.hkust1 | 72 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,…
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H A D | in.hkust1_long | 73 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,…
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H A D | log.27Nov18.hkust1.g++.4 | 99 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,…
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H A D | log.27Nov18.hkust1.g++.1 | 99 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,…
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H A D | log.27Nov18.hkust1_long.g++.4 | 100 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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H A D | log.27Nov18.hkust1_long.g++.1 | 100 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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