/dports/science/lammps/lammps-stable_29Sep2021/tools/msi2lmp/test/reference/ |
H A D | decane-oplsaa.data | 21 2 1.007970 # HC 26 2 0.0300002576 2.4999982005 # HC 30 1 340.0000 1.0900 # CT-HC 35 1 37.5000 110.7000 # CT-CT-HC 36 2 33.0000 107.8000 # HC-CT-HC 41 1 0.0000 0.0000 0.3180 0.0000 # HC-CT-CT-HC 42 2 0.0000 0.0000 0.3660 0.0000 # CT-CT-CT-HC 48 2 1 2 0.060000 15.604000092 64.196998596 12.940999985 0 0 0 # HC 49 3 1 2 0.060000 16.083999634 63.841999054 11.298999786 0 0 0 # HC 50 4 1 2 0.060000 16.575000763 62.784999847 12.600000381 0 0 0 # HC [all …]
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/dports/science/tinker/tinker/example/ |
H A D | dmsobox.xyz | 7 5 HC -3.566546 12.900964 4.924885 4 1 8 6 HC -4.706285 12.517187 6.152599 4 1 9 7 HC -5.121157 12.692461 4.414543 4 1 10 8 HC -6.340589 10.462221 4.173525 4 4 11 9 HC -6.093835 10.203279 6.001398 4 4 12 10 HC -5.762518 8.931717 4.780289 4 4 17 15 HC 1.003786 4.427941 8.023437 4 11 18 16 HC 1.958559 5.984570 8.169697 4 11 19 17 HC 2.156752 4.619835 9.293141 4 11 20 18 HC 1.234966 4.424102 5.517772 4 14 [all …]
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H A D | calmodulin.xyz | 11 10 HC -22.913049 35.987388 20.421681 14 9 12 11 HC -23.277408 34.613065 19.337397 14 9 13 12 HC -22.296924 35.985171 18.743118 14 9 24 23 HC -20.007826 34.818364 24.668636 217 19 25 24 HC -21.073048 33.972257 25.792446 217 19 37 36 HC -24.283161 28.694040 25.053366 251 31 38 37 HC -22.542846 28.731087 25.524963 251 31 39 38 HC -22.662956 28.037318 23.178111 253 32 40 39 HC -22.071286 29.760809 23.213171 253 32 53 52 HC -19.557198 31.658406 29.204760 34 48 [all …]
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H A D | melittin.xyz | 21 20 HC 46.322593 -7.976865 22.047677 48 16 22 21 HC 46.712745 -6.075199 23.733156 50 17 23 22 HC 46.516448 -7.615672 24.322668 50 17 24 23 HC 46.507828 -5.624172 21.416110 52 18 25 24 HC 44.752002 -5.442944 21.565478 52 18 26 25 HC 45.428714 -6.551711 20.360998 52 18 27 26 HC 45.253724 -6.020908 25.729364 54 19 28 27 HC 44.090298 -7.118897 24.968485 54 19 29 28 HC 44.299641 -5.476035 24.339789 54 19 44 43 HC 38.993177 -12.343397 21.369377 14 42 [all …]
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H A D | peptide.int | 9 8 HC 85 2 1.09000 1 109.5000 3 109.5000 -1 11 10 HC 85 9 1.09000 2 110.7000 1 180.0000 0 12 11 HC 85 9 1.09000 2 110.7000 10 107.8000 1 13 12 HC 85 9 1.09000 2 110.7000 10 107.8000 -1 19 18 HC 85 14 1.09000 13 109.5000 15 109.5000 -1 20 19 HC 85 14 1.09000 13 109.5000 15 109.5000 1 26 25 HC 85 21 1.09000 20 109.5000 22 109.5000 -1 30 29 HC 85 26 1.09000 21 110.7000 27 110.7000 1 31 30 HC 85 27 1.09000 26 110.7000 21 180.0000 0 32 31 HC 85 27 1.09000 26 110.7000 30 107.8000 1 [all …]
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H A D | peptide.xyz | 9 8 HC -0.531389 0.879397 1.834849 85 2 11 10 HC -0.799485 -1.168722 3.113882 85 9 12 11 HC -0.377518 -2.123974 1.695422 85 9 13 12 HC -1.842725 -1.121673 1.695422 85 9 19 18 HC 3.732392 -1.235189 2.831187 85 14 20 19 HC 4.229384 -1.538617 1.157957 85 14 26 25 HC 5.664656 2.554197 0.472155 85 21 30 29 HC 2.994556 3.216461 -0.812896 85 26 31 30 HC 4.255869 5.025213 -1.963773 85 27 32 31 HC 5.717170 4.616480 -1.069274 85 27 [all …]
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H A D | formbig.xyz | 5 4 HC -0.777764 -3.706810 -0.742703 221 1 11 10 HC -0.386958 0.813690 -2.695739 221 7 17 16 HC 0.777765 3.706810 0.742704 221 13 23 22 HC 0.386958 -0.813690 2.695739 221 19 29 28 HC -6.711209 -3.706810 -7.619588 221 25 35 34 HC -6.320403 0.813690 -9.572624 221 31 41 40 HC -5.155680 3.706810 -6.134181 221 37 47 46 HC -5.546487 -0.813690 -4.181146 221 43 53 52 HC -7.985764 -3.706810 -0.742703 221 49 59 58 HC -7.594958 0.813690 -2.695739 221 55 [all …]
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H A D | formopls.xyz | 3 2 HC -1.844275 6.732456 9.177432 221 1 9 8 HC -1.153359 2.492600 4.727151 221 7 15 14 HC 3.363504 3.525783 2.853598 221 13 21 20 HC 4.117092 -6.972669 4.519131 221 19 27 26 HC 1.475942 6.473750 6.989584 221 25 33 32 HC 0.492445 -2.135618 4.589195 221 31 39 38 HC -5.263387 4.898368 5.214857 221 37 45 44 HC -2.032679 0.003108 4.999396 221 43 51 50 HC 8.857760 8.001232 2.968546 221 49 57 56 HC -8.135773 1.709633 2.453653 221 55 [all …]
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/dports/science/tinker/tinker/bench/ |
H A D | bench1.xyz | 11 10 HC -22.913049 35.987388 20.421681 14 9 12 11 HC -23.277408 34.613065 19.337397 14 9 13 12 HC -22.296924 35.985171 18.743118 14 9 24 23 HC -20.007826 34.818364 24.668636 217 19 25 24 HC -21.073048 33.972257 25.792446 217 19 37 36 HC -24.283161 28.694040 25.053366 251 31 38 37 HC -22.542846 28.731087 25.524963 251 31 39 38 HC -22.662956 28.037318 23.178111 253 32 40 39 HC -22.071286 29.760809 23.213171 253 32 53 52 HC -19.557198 31.658406 29.204760 34 48 [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/tools/msi2lmp/test/ |
H A D | decane-oplsaa.car | 6 H1 15.604000092 64.196998596 12.940999985 R1 1 HC H 0.060 7 H2 16.083999634 63.841999054 11.298999786 R1 1 HC H 0.060 8 H3 16.575000763 62.784999847 12.600000381 R1 1 HC H 0.060 10 H4 17.965000153 64.593002319 13.545000076 R1 1 HC H 0.060 11 H5 18.444999695 64.237998962 11.902999878 R1 1 HC H 0.060 13 H6 16.610000610 66.492996216 12.737999916 R1 1 HC H 0.060 14 H7 17.090000153 66.137001038 11.095999718 R1 1 HC H 0.060 16 H8 19.451000214 66.533996582 11.699999809 R1 1 HC H 0.060 17 H9 18.971000671 66.888999939 13.343000412 R1 1 HC H 0.060 19 H10 17.617000580 68.789001465 12.534999847 R1 1 HC H 0.060 [all …]
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H A D | decane-oplsaa.mdf | 23 R1_1:H1 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 24 R1_1:H2 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 25 R1_1:H3 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C1 27 R1_1:H4 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 28 R1_1:H5 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C2 30 R1_1:H6 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 31 R1_1:H7 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C3 33 R1_1:H8 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 34 R1_1:H9 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C4 36 R1_1:H10 H HC ? 0 0 0.0600 0 0 8 1.0000 0.0000 C5 [all …]
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/dports/science/libefp/libefp-1.5.0/tests/crambin/ |
H A D | crambin.xyz | 15 14 HC 19.025617 11.559427 6.969669 76 11 16 15 HC 18.153889 10.579369 5.779016 76 11 17 16 HC 17.254383 11.567167 6.942296 76 11 29 28 HC 11.703830 10.940778 3.303298 76 25 30 29 HC 13.394723 11.468371 3.278649 76 25 31 30 HC 12.161433 12.482827 4.045430 76 25 60 59 HC 8.545436 11.003909 15.465343 102 56 61 60 HC 7.715830 9.623069 16.258301 102 56 62 61 HC 6.622350 10.616387 14.022880 104 57 63 62 HC 6.793255 8.830929 14.147061 104 57 [all …]
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/dports/biology/molden/molden5.8/test/ |
H A D | ambfor_amber.xyz | 16 1 HC 17.940 10.768 5.540 76 11 17 1 HC 18.983 11.488 6.531 76 11 18 1 HC 17.391 11.604 6.799 76 11 30 1 HC 11.950 12.485 4.227 76 25 31 1 HC 13.054 11.692 3.362 76 25 32 1 HC 11.560 11.107 3.470 76 25 61 1 HC 7.828 9.705 16.029 102 56 62 1 HC 8.508 10.814 15.358 102 56 63 1 HC 6.930 8.993 14.102 104 57 64 1 HC 6.681 10.453 13.977 104 57 [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/drude/ethylene_glycol/ |
H A D | data.ethylene_glycol | 38 4 32.994742 107.800000 # HC-CT-HC 5462 6 4 4 1 5 # HC-CT-HC 5467 11 4 6 2 8 # HC-CT-HC 5476 20 4 14 11 15 # HC-CT-HC 5481 25 4 16 12 18 # HC-CT-HC 5490 34 4 24 21 25 # HC-CT-HC 5495 39 4 26 22 28 # HC-CT-HC 5504 48 4 34 31 35 # HC-CT-HC 5509 53 4 36 32 38 # HC-CT-HC 5518 62 4 44 41 45 # HC-CT-HC [all …]
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/dports/science/mdynamix/md528/moldb/ |
H A D | spermin.mmol | 162 2 1 3 109.5000 184.20 # HC -NH3 -HC 163 2 1 4 109.5000 184.20 # HC -NH3 -HC 164 2 1 5 109.5000 125.60 # HC -NH3 -CT2 165 3 1 4 109.5000 184.20 # HC -NH3 -HC 166 3 1 5 109.5000 125.60 # HC -NH3 -CT2 167 4 1 5 109.5000 125.60 # HC -NH3 -CT2 189 15 14 16 107.5000 213.50 # HC -NP -HC 219 30 29 31 107.5000 213.50 # HC -NP -HC 243 42 41 43 109.5000 184.20 # HC -NH3 -HC 244 42 41 44 109.5000 184.20 # HC -NH3 -HC [all …]
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H A D | Bmim+.mmol | 95 19 8 20 109.5000 142.00 # HC -CT -HC 101 21 9 22 109.5000 142.00 # HC -CT -HC 105 23 10 24 109.5000 142.00 # HC -CT -HC 106 23 10 25 109.5000 142.00 # HC -CT -HC 107 24 10 25 109.5000 142.00 # HC -CT -HC 156 19 8 9 21 0.000 0.628 3 #HC -CT -CT -HC 157 19 8 9 22 0.000 0.628 3 #HC -CT -CT -HC 159 20 8 9 21 0.000 0.628 3 #HC -CT -CT -HC 160 20 8 9 22 0.000 0.628 3 #HC -CT -CT -HC 164 21 9 10 23 0.000 0.628 3 #HC -CT -CT -HC [all …]
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H A D | Putrescine.mmol | 58 14 1 3 109.5000 125.60 # CT2 -NH3 -HC 59 14 1 4 109.5000 125.60 # CT2 -NH3 -HC 60 14 1 2 109.5000 125.60 # CT2 -NH3 -HC 61 3 1 4 109.5000 184.20 # HC -NH3 -HC 62 3 1 2 109.5000 184.20 # HC -NH3 -HC 63 4 1 2 109.5000 184.20 # HC -NH3 -HC 88 8 17 18 109.5000 125.60 # CT2 -NH3 -HC 89 8 17 19 109.5000 125.60 # CT2 -NH3 -HC 91 18 17 19 109.5000 184.20 # HC -NH3 -HC 92 18 17 20 109.5000 184.20 # HC -NH3 -HC [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-5/ |
H A D | I3.inp | 39 ATOM HC 43 ATOMS HC CT 76 HC -10.0713363078 6.6044647798 11.9764411576 ACN 77 HC -10.8255004061 7.7466139831 13.0104294435 ACN 78 HC -9.8382993316 8.3305113088 11.9083534640 ACN 82 HC 5.2069617283 -2.2166977332 -2.7084582049 ACN 83 HC 4.9335289688 -0.5349160010 -2.8653884740 ACN 84 HC 6.6224089250 -1.2358720133 -3.3994200350 ACN 88 HC 5.0422971913 -2.8237234064 2.0084223715 ACN 89 HC 6.8297361728 -3.0671048469 1.6830664388 ACN [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-5/ |
H A D | I3.inp | 39 ATOM HC 43 ATOMS HC CT 76 HC -10.0713363078 6.6044647798 11.9764411576 ACN 77 HC -10.8255004061 7.7466139831 13.0104294435 ACN 78 HC -9.8382993316 8.3305113088 11.9083534640 ACN 82 HC 5.2069617283 -2.2166977332 -2.7084582049 ACN 83 HC 4.9335289688 -0.5349160010 -2.8653884740 ACN 84 HC 6.6224089250 -1.2358720133 -3.3994200350 ACN 88 HC 5.0422971913 -2.8237234064 2.0084223715 ACN 89 HC 6.8297361728 -3.0671048469 1.6830664388 ACN [all …]
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/dports/math/gretl/gretl-2021d/plugin/ |
H A D | heckit.c | 131 HC->t1 = HC->t2 = 0; in h_container_new() 506 HC->rho = bmills / HC->sigma; in h_container_fill() 512 HC->sigma = HC->lambda / HC->rho; in h_container_fill() 520 HC->B = gretl_matrix_block_new(&HC->fitted, HC->nunc, 1, in h_container_fill() 534 HC->BH = gretl_matrix_block_new(&HC->H11, HC->kmain, HC->kmain, in h_container_fill() 535 &HC->H12, HC->kmain, HC->ksel, in h_container_fill() 536 &HC->H13, HC->kmain + HC->ksel, 2, in h_container_fill() 537 &HC->H22, HC->ksel, HC->ksel, in h_container_fill() 563 err = gretl_matrix_multiply(HC->selreg, HC->gama, HC->ndx); in setup_ndx_functions() 616 kmax = HC->kmain + HC->ksel; in h_loglik() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/quip/ |
H A D | methane-box-8.data | 19 # 2 HC 23 # 1 CT-HC 27 # 1 HC-CT-HC 32 2 1.008000 # HC 37 2 1 2 0.060000 4.193022 1.709034 7.595834 # HC 38 3 1 2 0.060000 2.905136 0.486052 7.649386 # HC 39 4 1 2 0.060000 4.596317 0.007308 7.909996 # HC 40 5 1 2 0.060000 4.053670 0.507989 6.293814 # HC 42 7 2 2 0.060000 6.787439 1.886720 0.628555 # HC 43 8 2 2 0.060000 5.728610 3.167652 -0.000171 # HC [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/methanol/atomistic/ |
H A D | conf.gro | 6 1MeO HC 4 0.165 0.285 0.102 12 2MeO HC 10 0.165 0.285 0.510 18 3MeO HC 16 0.165 0.285 0.919 24 4MeO HC 22 0.165 0.285 1.329 30 5MeO HC 28 0.165 0.285 1.738 36 6MeO HC 34 0.165 0.285 2.146 42 7MeO HC 40 0.165 0.285 2.555 48 8MeO HC 46 0.165 0.285 2.964 54 9MeO HC 52 0.164 0.285 3.373 60 10MeO HC 58 0.164 0.284 3.782 [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/methanol/atomistic/ |
H A D | conf.gro | 6 1MeO HC 4 0.165 0.285 0.102 12 2MeO HC 10 0.165 0.285 0.510 18 3MeO HC 16 0.165 0.285 0.919 24 4MeO HC 22 0.165 0.285 1.329 30 5MeO HC 28 0.165 0.285 1.738 36 6MeO HC 34 0.165 0.285 2.146 42 7MeO HC 40 0.165 0.285 2.555 48 8MeO HC 46 0.165 0.285 2.964 54 9MeO HC 52 0.164 0.285 3.373 60 10MeO HC 58 0.164 0.284 3.782 [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/data/amber_q/ |
H A D | HEM.frg | 9 62HAA HC 0 0 0 1 1 0.100000 0.000000 10 73HAA HC 0 0 0 1 1 0.100000 0.000000 12 92HBA HC 0 0 0 1 1 0.100000 0.000000 13 103HBA HC 0 0 0 1 1 0.100000 0.000000 19 162HMA HC 0 0 0 1 1 0.100000 0.000000 20 173HMA HC 0 0 0 1 1 0.100000 0.000000 21 184HMA HC 0 0 0 1 1 0.100000 0.000000 24 21 HHB HC 0 0 0 1 1 0.130000 0.000000 29 262HMB HC 0 0 0 1 1 0.100000 0.000000 30 273HMB HC 0 0 0 1 1 0.100000 0.000000 [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/data/amber_q/ |
H A D | HEM.frg | 9 62HAA HC 0 0 0 1 1 0.100000 0.000000 10 73HAA HC 0 0 0 1 1 0.100000 0.000000 12 92HBA HC 0 0 0 1 1 0.100000 0.000000 13 103HBA HC 0 0 0 1 1 0.100000 0.000000 19 162HMA HC 0 0 0 1 1 0.100000 0.000000 20 173HMA HC 0 0 0 1 1 0.100000 0.000000 21 184HMA HC 0 0 0 1 1 0.100000 0.000000 24 21 HHB HC 0 0 0 1 1 0.130000 0.000000 29 262HMB HC 0 0 0 1 1 0.100000 0.000000 30 273HMB HC 0 0 0 1 1 0.100000 0.000000 [all …]
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