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/dports/science/lammps/lammps-stable_29Sep2021/tools/msi2lmp/test/reference/
H A Ddecane-oplsaa.data21 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 …]
/dports/science/tinker/tinker/example/
H A Ddmsobox.xyz7 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 …]
H A Dcalmodulin.xyz11 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 …]
H A Dmelittin.xyz21 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 …]
H A Dpeptide.int9 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 …]
H A Dpeptide.xyz9 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 …]
H A Dformbig.xyz5 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 …]
H A Dformopls.xyz3 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 …]
/dports/science/tinker/tinker/bench/
H A Dbench1.xyz11 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/tools/msi2lmp/test/
H A Ddecane-oplsaa.car6 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 …]
H A Ddecane-oplsaa.mdf23 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 …]
/dports/science/libefp/libefp-1.5.0/tests/crambin/
H A Dcrambin.xyz15 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 …]
/dports/biology/molden/molden5.8/test/
H A Dambfor_amber.xyz16 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/drude/ethylene_glycol/
H A Ddata.ethylene_glycol38 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 …]
/dports/science/mdynamix/md528/moldb/
H A Dspermin.mmol162 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 …]
H A DBmim+.mmol95 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 …]
H A DPutrescine.mmol58 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-5/
H A DI3.inp39 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/regtest-5/
H A DI3.inp39 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 …]
/dports/math/gretl/gretl-2021d/plugin/
H A Dheckit.c131 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/quip/
H A Dmethane-box-8.data19 # 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/methanol/atomistic/
H A Dconf.gro6 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/methanol/atomistic/
H A Dconf.gro6 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/data/amber_q/
H A DHEM.frg9 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/data/amber_q/
H A DHEM.frg9 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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