| /dports/science/lammps/lammps-stable_29Sep2021/tools/i-pi/examples/tutorial/tutorial-1/ |
| H A D | our_ref.xyz | 3 H2 0.147000137166 0.132000079971 0.114000117173
4 H2 -0.125000123837 2.94299788633 3.18800164278
5 H2 3.04200165055 2.93700230854 0.107000161039
6 H2 2.97599737714 -0.147999752916 2.96000035008
8 H2 0.0939998645211 2.99900071046 8.91499553915
9 H2 2.95399948052 2.89500151338 5.91000983444
10 H2 2.8920010786 -0.155000238227 8.8700154763
13 H2 2.97899781192 2.98899926119 11.875001181
14 H2 2.97599737714 0.114000117173 14.7939955891
18 H2 3.00700186988 5.87900004994 2.87599875977
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/crystallization/rt-smac/ |
| H A D | forgareth.xyz | 2405 H2 40.830002 58.060001 21.879999
2411 H2 37.079998 53.590004 58.460003
2417 H2 54.489998 12.719999 3.000000
2423 H2 39.049999 50.219997 17.530001
2429 H2 47.579998 56.430000 60.919998
2435 H2 40.689999 23.129999 52.340004
2441 H2 32.590000 7.140000 14.150000
2447 H2 62.980000 32.620003 45.970001
2453 H2 59.790001 58.629997 61.490002
2459 H2 21.639999 64.599998 20.570000
[all …]
|
| /dports/science/plumed/plumed2-2.7.2/regtest/crystallization/rt-splane/ |
| H A D | forgareth.xyz | 2405 H2 40.830002 58.060001 21.879999
2411 H2 37.079998 53.590004 58.460003
2417 H2 54.489998 12.719999 3.000000
2423 H2 39.049999 50.219997 17.530001
2429 H2 47.579998 56.430000 60.919998
2435 H2 40.689999 23.129999 52.340004
2441 H2 32.590000 7.140000 14.150000
2447 H2 62.980000 32.620003 45.970001
2453 H2 59.790001 58.629997 61.490002
2459 H2 21.639999 64.599998 20.570000
[all …]
|
| /dports/games/gnugo/gnugo-3.8/patterns/ |
| H A D | fuseki9.dbz | 914 F-H2-1 20 cdcgttgc
915 F-H2-2 19 eecgttgc
916 F-H2-3 13 cccgttgc
917 F-H2-4 10 ffcgttgc
918 F-H2-5 8 dgcgttgc
919 F-H2-6 6 gecgttgc
920 F-H2-7 4 fdcgttgc
921 F-H2-8 3 efcgttgc
922 F-H2-9 1 chcgttgc
923 F-H2-10 6 ggcccgttgc
[all …]
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_psf/ |
| H A D | wat125.psf | 10 3 WAT 1 TIP3 H2 3 0.417000 1.00800 0
13 6 WAT 2 TIP3 H2 3 0.417000 1.00800 0
16 9 WAT 3 TIP3 H2 3 0.417000 1.00800 0
19 12 WAT 4 TIP3 H2 3 0.417000 1.00800 0
22 15 WAT 5 TIP3 H2 3 0.417000 1.00800 0
25 18 WAT 6 TIP3 H2 3 0.417000 1.00800 0
28 21 WAT 7 TIP3 H2 3 0.417000 1.00800 0
31 24 WAT 8 TIP3 H2 3 0.417000 1.00800 0
34 27 WAT 9 TIP3 H2 3 0.417000 1.00800 0
37 30 WAT 10 TIP3 H2 3 0.417000 1.00800 0
[all …]
|
| H A D | NaCl_wat.psf | 11 5 MOL03 3 WAT H2 HW 0.417000 1.008 0
14 8 MOL03 4 WAT H2 HW 0.417000 1.008 0
17 11 MOL03 5 WAT H2 HW 0.417000 1.008 0
20 14 MOL03 6 WAT H2 HW 0.417000 1.008 0
23 17 MOL03 7 WAT H2 HW 0.417000 1.008 0
26 20 MOL03 8 WAT H2 HW 0.417000 1.008 0
29 23 MOL03 9 WAT H2 HW 0.417000 1.008 0
32 26 MOL03 10 WAT H2 HW 0.417000 1.008 0
35 29 MOL03 11 WAT H2 HW 0.417000 1.008 0
38 32 MOL03 12 WAT H2 HW 0.417000 1.008 0
[all …]
|
| H A D | h2po4.psf | 16 10 MOL 2 WAT H2 HW 0.42380 1.00800 0
19 13 MOL 3 WAT H2 HW 0.42380 1.00800 0
22 16 MOL 4 WAT H2 HW 0.42380 1.00800 0
25 19 MOL 5 WAT H2 HW 0.42380 1.00800 0
28 22 MOL 6 WAT H2 HW 0.42380 1.00800 0
31 25 MOL 7 WAT H2 HW 0.42380 1.00800 0
34 28 MOL 8 WAT H2 HW 0.42380 1.00800 0
37 31 MOL 9 WAT H2 HW 0.42380 1.00800 0
40 34 MOL 10 WAT H2 HW 0.42380 1.00800 0
43 37 MOL 11 WAT H2 HW 0.42380 1.00800 0
[all …]
|
| H A D | 5dhfr_cube.psf | 2501 2492 WAT 1 TIP3 H2 HT 0.417000 1.00800 0
2504 2495 WAT 2 TIP3 H2 HT 0.417000 1.00800 0
2507 2498 WAT 3 TIP3 H2 HT 0.417000 1.00800 0
2510 2501 WAT 4 TIP3 H2 HT 0.417000 1.00800 0
2513 2504 WAT 5 TIP3 H2 HT 0.417000 1.00800 0
2516 2507 WAT 6 TIP3 H2 HT 0.417000 1.00800 0
2519 2510 WAT 7 TIP3 H2 HT 0.417000 1.00800 0
2522 2513 WAT 8 TIP3 H2 HT 0.417000 1.00800 0
2525 2516 WAT 9 TIP3 H2 HT 0.417000 1.00800 0
2528 2519 WAT 10 TIP3 H2 HT 0.417000 1.00800 0
[all …]
|
| /dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_psf/ |
| H A D | wat125.psf | 10 3 WAT 1 TIP3 H2 3 0.417000 1.00800 0
13 6 WAT 2 TIP3 H2 3 0.417000 1.00800 0
16 9 WAT 3 TIP3 H2 3 0.417000 1.00800 0
19 12 WAT 4 TIP3 H2 3 0.417000 1.00800 0
22 15 WAT 5 TIP3 H2 3 0.417000 1.00800 0
25 18 WAT 6 TIP3 H2 3 0.417000 1.00800 0
28 21 WAT 7 TIP3 H2 3 0.417000 1.00800 0
31 24 WAT 8 TIP3 H2 3 0.417000 1.00800 0
34 27 WAT 9 TIP3 H2 3 0.417000 1.00800 0
37 30 WAT 10 TIP3 H2 3 0.417000 1.00800 0
[all …]
|
| H A D | NaCl_wat.psf | 11 5 MOL03 3 WAT H2 HW 0.417000 1.008 0
14 8 MOL03 4 WAT H2 HW 0.417000 1.008 0
17 11 MOL03 5 WAT H2 HW 0.417000 1.008 0
20 14 MOL03 6 WAT H2 HW 0.417000 1.008 0
23 17 MOL03 7 WAT H2 HW 0.417000 1.008 0
26 20 MOL03 8 WAT H2 HW 0.417000 1.008 0
29 23 MOL03 9 WAT H2 HW 0.417000 1.008 0
32 26 MOL03 10 WAT H2 HW 0.417000 1.008 0
35 29 MOL03 11 WAT H2 HW 0.417000 1.008 0
38 32 MOL03 12 WAT H2 HW 0.417000 1.008 0
[all …]
|
| H A D | h2po4.psf | 16 10 MOL 2 WAT H2 HW 0.42380 1.00800 0
19 13 MOL 3 WAT H2 HW 0.42380 1.00800 0
22 16 MOL 4 WAT H2 HW 0.42380 1.00800 0
25 19 MOL 5 WAT H2 HW 0.42380 1.00800 0
28 22 MOL 6 WAT H2 HW 0.42380 1.00800 0
31 25 MOL 7 WAT H2 HW 0.42380 1.00800 0
34 28 MOL 8 WAT H2 HW 0.42380 1.00800 0
37 31 MOL 9 WAT H2 HW 0.42380 1.00800 0
40 34 MOL 10 WAT H2 HW 0.42380 1.00800 0
43 37 MOL 11 WAT H2 HW 0.42380 1.00800 0
[all …]
|
| H A D | 5dhfr_cube.psf | 2501 2492 WAT 1 TIP3 H2 HT 0.417000 1.00800 0
2504 2495 WAT 2 TIP3 H2 HT 0.417000 1.00800 0
2507 2498 WAT 3 TIP3 H2 HT 0.417000 1.00800 0
2510 2501 WAT 4 TIP3 H2 HT 0.417000 1.00800 0
2513 2504 WAT 5 TIP3 H2 HT 0.417000 1.00800 0
2516 2507 WAT 6 TIP3 H2 HT 0.417000 1.00800 0
2519 2510 WAT 7 TIP3 H2 HT 0.417000 1.00800 0
2522 2513 WAT 8 TIP3 H2 HT 0.417000 1.00800 0
2525 2516 WAT 9 TIP3 H2 HT 0.417000 1.00800 0
2528 2519 WAT 10 TIP3 H2 HT 0.417000 1.00800 0
[all …]
|
| /dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/imd/ |
| H A D | deca-ala-solv.psf | 119 106 WT1 5 TIP3 H2 HT 0.417000 1.0080 0
122 109 WT1 7 TIP3 H2 HT 0.417000 1.0080 0
125 112 WT1 8 TIP3 H2 HT 0.417000 1.0080 0
128 115 WT1 15 TIP3 H2 HT 0.417000 1.0080 0
131 118 WT1 21 TIP3 H2 HT 0.417000 1.0080 0
134 121 WT1 26 TIP3 H2 HT 0.417000 1.0080 0
137 124 WT1 29 TIP3 H2 HT 0.417000 1.0080 0
140 127 WT1 30 TIP3 H2 HT 0.417000 1.0080 0
143 130 WT1 44 TIP3 H2 HT 0.417000 1.0080 0
146 133 WT1 46 TIP3 H2 HT 0.417000 1.0080 0
[all …]
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QMMM/SE/sample_psf/ |
| H A D | mol.psf | 61 55 MOL02 6 WAT H2 HW 0.417000 1.008 0
64 58 MOL02 7 WAT H2 HW 0.417000 1.008 0
67 61 MOL02 8 WAT H2 HW 0.417000 1.008 0
70 64 MOL02 9 WAT H2 HW 0.417000 1.008 0
73 67 MOL02 10 WAT H2 HW 0.417000 1.008 0
76 70 MOL02 11 WAT H2 HW 0.417000 1.008 0
79 73 MOL02 12 WAT H2 HW 0.417000 1.008 0
82 76 MOL02 13 WAT H2 HW 0.417000 1.008 0
85 79 MOL02 14 WAT H2 HW 0.417000 1.008 0
88 82 MOL02 15 WAT H2 HW 0.417000 1.008 0
[all …]
|
| H A D | tyrosine_NVT.psf | 20 14 M1 1 TYR H2 H1 -0.122980 1.00794 0
32 26 TIP3 2 TIP3 H2 HX 0.417000 1.00794 0
35 29 TIP3 3 TIP3 H2 HX 0.417000 1.00794 0
38 32 TIP3 4 TIP3 H2 HX 0.417000 1.00794 0
41 35 TIP3 5 TIP3 H2 HX 0.417000 1.00794 0
44 38 TIP3 6 TIP3 H2 HX 0.417000 1.00794 0
47 41 TIP3 7 TIP3 H2 HX 0.417000 1.00794 0
50 44 TIP3 8 TIP3 H2 HX 0.417000 1.00794 0
53 47 TIP3 9 TIP3 H2 HX 0.417000 1.00794 0
56 50 TIP3 10 TIP3 H2 HX 0.417000 1.00794 0
[all …]
|
| /dports/science/cp2k-data/cp2k-7.1.0/tests/QMMM/SE/sample_psf/ |
| H A D | mol.psf | 61 55 MOL02 6 WAT H2 HW 0.417000 1.008 0
64 58 MOL02 7 WAT H2 HW 0.417000 1.008 0
67 61 MOL02 8 WAT H2 HW 0.417000 1.008 0
70 64 MOL02 9 WAT H2 HW 0.417000 1.008 0
73 67 MOL02 10 WAT H2 HW 0.417000 1.008 0
76 70 MOL02 11 WAT H2 HW 0.417000 1.008 0
79 73 MOL02 12 WAT H2 HW 0.417000 1.008 0
82 76 MOL02 13 WAT H2 HW 0.417000 1.008 0
85 79 MOL02 14 WAT H2 HW 0.417000 1.008 0
88 82 MOL02 15 WAT H2 HW 0.417000 1.008 0
[all …]
|
| H A D | tyrosine_NVT.psf | 20 14 M1 1 TYR H2 H1 -0.122980 1.00794 0
32 26 TIP3 2 TIP3 H2 HX 0.417000 1.00794 0
35 29 TIP3 3 TIP3 H2 HX 0.417000 1.00794 0
38 32 TIP3 4 TIP3 H2 HX 0.417000 1.00794 0
41 35 TIP3 5 TIP3 H2 HX 0.417000 1.00794 0
44 38 TIP3 6 TIP3 H2 HX 0.417000 1.00794 0
47 41 TIP3 7 TIP3 H2 HX 0.417000 1.00794 0
50 44 TIP3 8 TIP3 H2 HX 0.417000 1.00794 0
53 47 TIP3 9 TIP3 H2 HX 0.417000 1.00794 0
56 50 TIP3 10 TIP3 H2 HX 0.417000 1.00794 0
[all …]
|
| /dports/biology/protomol/protomol/examples/alanine_dipeptide_water_184x/ |
| H A D | alanine.equil.psf | 31 25 U 5 TIP3 H2 HT 0.417000 1.0080 0
34 28 U 7 TIP3 H2 HT 0.417000 1.0080 0
37 31 U 21 TIP3 H2 HT 0.417000 1.0080 0
40 34 U 29 TIP3 H2 HT 0.417000 1.0080 0
43 37 U 44 TIP3 H2 HT 0.417000 1.0080 0
46 40 U 46 TIP3 H2 HT 0.417000 1.0080 0
49 43 U 47 TIP3 H2 HT 0.417000 1.0080 0
52 46 U 48 TIP3 H2 HT 0.417000 1.0080 0
55 49 U 52 TIP3 H2 HT 0.417000 1.0080 0
58 52 U 64 TIP3 H2 HT 0.417000 1.0080 0
[all …]
|
| H A D | alanine.psf | 32 26 WT1 5 TIP3 H2 HT 0.417000 1.0080 0
35 29 WT1 7 TIP3 H2 HT 0.417000 1.0080 0
38 32 WT1 21 TIP3 H2 HT 0.417000 1.0080 0
41 35 WT1 29 TIP3 H2 HT 0.417000 1.0080 0
44 38 WT1 44 TIP3 H2 HT 0.417000 1.0080 0
47 41 WT1 46 TIP3 H2 HT 0.417000 1.0080 0
50 44 WT1 47 TIP3 H2 HT 0.417000 1.0080 0
53 47 WT1 48 TIP3 H2 HT 0.417000 1.0080 0
56 50 WT1 52 TIP3 H2 HT 0.417000 1.0080 0
59 53 WT1 64 TIP3 H2 HT 0.417000 1.0080 0
[all …]
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/FE/regtest-1/ |
| H A D | ser.psf | 32 26 MOL02 4 WAT H2 HW 0.417000 1.008 0
35 29 MOL02 5 WAT H2 HW 0.417000 1.008 0
38 32 MOL02 6 WAT H2 HW 0.417000 1.008 0
41 35 MOL02 7 WAT H2 HW 0.417000 1.008 0
44 38 MOL02 8 WAT H2 HW 0.417000 1.008 0
47 41 MOL02 9 WAT H2 HW 0.417000 1.008 0
50 44 MOL02 10 WAT H2 HW 0.417000 1.008 0
53 47 MOL02 11 WAT H2 HW 0.417000 1.008 0
56 50 MOL02 12 WAT H2 HW 0.417000 1.008 0
59 53 MOL02 13 WAT H2 HW 0.417000 1.008 0
[all …]
|
| H A D | ala.psf | 31 25 MOL02 4 WAT H2 HW 0.417000 1.008 0
34 28 MOL02 5 WAT H2 HW 0.417000 1.008 0
37 31 MOL02 6 WAT H2 HW 0.417000 1.008 0
40 34 MOL02 7 WAT H2 HW 0.417000 1.008 0
43 37 MOL02 8 WAT H2 HW 0.417000 1.008 0
46 40 MOL02 9 WAT H2 HW 0.417000 1.008 0
49 43 MOL02 10 WAT H2 HW 0.417000 1.008 0
52 46 MOL02 11 WAT H2 HW 0.417000 1.008 0
55 49 MOL02 12 WAT H2 HW 0.417000 1.008 0
58 52 MOL02 13 WAT H2 HW 0.417000 1.008 0
[all …]
|
| /dports/science/cp2k-data/cp2k-7.1.0/tests/FE/regtest-1/ |
| H A D | ser.psf | 32 26 MOL02 4 WAT H2 HW 0.417000 1.008 0
35 29 MOL02 5 WAT H2 HW 0.417000 1.008 0
38 32 MOL02 6 WAT H2 HW 0.417000 1.008 0
41 35 MOL02 7 WAT H2 HW 0.417000 1.008 0
44 38 MOL02 8 WAT H2 HW 0.417000 1.008 0
47 41 MOL02 9 WAT H2 HW 0.417000 1.008 0
50 44 MOL02 10 WAT H2 HW 0.417000 1.008 0
53 47 MOL02 11 WAT H2 HW 0.417000 1.008 0
56 50 MOL02 12 WAT H2 HW 0.417000 1.008 0
59 53 MOL02 13 WAT H2 HW 0.417000 1.008 0
[all …]
|
| H A D | ala.psf | 31 25 MOL02 4 WAT H2 HW 0.417000 1.008 0
34 28 MOL02 5 WAT H2 HW 0.417000 1.008 0
37 31 MOL02 6 WAT H2 HW 0.417000 1.008 0
40 34 MOL02 7 WAT H2 HW 0.417000 1.008 0
43 37 MOL02 8 WAT H2 HW 0.417000 1.008 0
46 40 MOL02 9 WAT H2 HW 0.417000 1.008 0
49 43 MOL02 10 WAT H2 HW 0.417000 1.008 0
52 46 MOL02 11 WAT H2 HW 0.417000 1.008 0
55 49 MOL02 12 WAT H2 HW 0.417000 1.008 0
58 52 MOL02 13 WAT H2 HW 0.417000 1.008 0
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/hexane/atomistic/ |
| H A D | conf.gro | 5 1CHL H2 3 2.487 4.489 0.221 1.3412 -0.9044 -2.5703
9 2CH2 H2 7 2.379 4.522 0.015 1.7177 -0.3447 -2.2946
12 3CH2 H2 10 2.479 4.272 0.081 -1.0105 -2.9680 1.3247
15 4CH2 H2 13 2.611 4.324 -0.179 1.3052 1.4131 1.9807
18 5CH2 H2 16 2.628 4.073 -0.027 -2.0525 3.7469 0.7418
21 6CHR H2 19 2.697 4.133 -0.310 1.2694 -1.0518 -0.6604
25 1CHL H2 23 5.219 3.583 2.969 -0.9747 0.4505 -0.9275
29 2CH2 H2 27 5.148 3.356 3.072 3.9809 1.2696 0.8417
32 3CH2 H2 30 5.097 3.583 3.257 -1.8529 -4.2575 0.7798
35 4CH2 H2 33 4.930 3.322 3.235 0.4316 -0.3141 0.2666
[all …]
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/hexane/atomistic/ |
| H A D | conf.gro | 5 1CHL H2 3 2.487 4.489 0.221 1.3412 -0.9044 -2.5703
9 2CH2 H2 7 2.379 4.522 0.015 1.7177 -0.3447 -2.2946
12 3CH2 H2 10 2.479 4.272 0.081 -1.0105 -2.9680 1.3247
15 4CH2 H2 13 2.611 4.324 -0.179 1.3052 1.4131 1.9807
18 5CH2 H2 16 2.628 4.073 -0.027 -2.0525 3.7469 0.7418
21 6CHR H2 19 2.697 4.133 -0.310 1.2694 -1.0518 -0.6604
25 1CHL H2 23 5.219 3.583 2.969 -0.9747 0.4505 -0.9275
29 2CH2 H2 27 5.148 3.356 3.072 3.9809 1.2696 0.8417
32 3CH2 H2 30 5.097 3.583 3.257 -1.8529 -4.2575 0.7798
35 4CH2 H2 33 4.930 3.322 3.235 0.4316 -0.3141 0.2666
[all …]
|