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/dports/science/plumed/plumed2-2.7.2/regtest/crystallization/rt-smac/
H A Dforgareth.xyz2404 H1 40.180000 56.529999 21.450001
2410 H1 36.129997 53.260002 56.970001
2416 H1 53.309998 12.790001 4.310000
2422 H1 37.709999 49.699997 18.609999
2428 H1 46.009998 55.599998 61.520000
2434 H1 41.739998 22.420002 53.549999
2440 H1 32.279999 6.520000 15.730000
2446 H1 62.299999 32.709999 47.550003
2452 H1 58.360001 57.579998 61.510002
2458 H1 19.920000 64.919998 20.469999
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/crystallization/rt-splane/
H A Dforgareth.xyz2404 H1 40.180000 56.529999 21.450001
2410 H1 36.129997 53.260002 56.970001
2416 H1 53.309998 12.790001 4.310000
2422 H1 37.709999 49.699997 18.609999
2428 H1 46.009998 55.599998 61.520000
2434 H1 41.739998 22.420002 53.549999
2440 H1 32.279999 6.520000 15.730000
2446 H1 62.299999 32.709999 47.550003
2452 H1 58.360001 57.579998 61.510002
2458 H1 19.920000 64.919998 20.469999
[all …]
/dports/science/tinker/tinker/bench/
H A Dbench1.xyz9 8 H1 -20.517274 35.420852 20.344345 361 2
19 18 H1 -20.507662 32.847501 23.849076 215 14
31 30 H1 -24.470333 31.032340 25.093570 249 26
48 47 H1 -20.765220 29.650606 28.491402 32 43
67 66 H1 -23.562239 30.503737 31.760208 70 62
71 70 H1 -22.486368 29.583476 33.861475 72 67
81 80 H1 -22.275161 34.307351 33.782518 237 76
96 95 H1 -19.284195 32.616480 37.021394 237 91
111 110 H1 -16.747700 32.111777 32.790324 249 106
128 127 H1 -18.701288 36.195999 31.198840 46 123
[all …]
/dports/science/tinker/tinker/example/
H A Dcalmodulin.xyz9 8 H1 -20.517274 35.420852 20.344345 361 2
19 18 H1 -20.507662 32.847501 23.849076 215 14
31 30 H1 -24.470333 31.032340 25.093570 249 26
48 47 H1 -20.765220 29.650606 28.491402 32 43
67 66 H1 -23.562239 30.503737 31.760208 70 62
71 70 H1 -22.486368 29.583476 33.861475 72 67
81 80 H1 -22.275161 34.307351 33.782518 237 76
96 95 H1 -19.284195 32.616480 37.021394 237 91
111 110 H1 -16.747700 32.111777 32.790324 249 106
128 127 H1 -18.701288 36.195999 31.198840 46 123
[all …]
H A Dbdna.xyz11 10 H1 -0.520597 -0.885828 1.803849 1178 2
12 11 H1 -0.520597 0.885828 1.803849 1179 2
13 12 H1 1.435560 0.337148 2.998879 1181 3
15 14 H1 1.936098 1.681209 0.714498 1186 6
41 40 H1 4.867074 -1.251311 2.679895 1148 33
42 41 H1 5.576799 0.191424 3.423920 1149 33
43 42 H1 7.146603 -1.500768 3.901301 1151 34
45 44 H1 8.148859 0.459983 2.343619 1156 37
74 73 H1 9.655123 -3.874069 2.328083 1178 66
75 74 H1 10.881671 -3.293049 3.466838 1179 66
[all …]
/dports/science/mdynamix/md528/bench_suite/test2/
H A Ddmpc_NM.start12 H1 -22.563 -19.503 9.965
13 H1 -20.933 -19.552 10.621
15 H1 -20.326 -17.672 8.827
16 H1 -21.937 -18.126 8.090
18 H1 -21.342 -20.453 8.202
19 H1 -19.692 -20.158 8.344
21 H1 -19.544 -18.889 6.261
103 H1 -17.458 -10.481 3.226
104 H1 -18.431 -11.724 4.164
106 H1 -16.476 -12.764 4.945
[all …]
/dports/textproc/py-csvkit/csvkit-1.0.6/examples/realdata/census_2010/
H A Dilgeo2010_excerpt.pl3 PLST IL51000000 00000032317031H1 …
4 PLST IL51100000 00000042317031H1 350100 …
5 PLST IL51100000 00000052317031H1 351000 …
6 PLST IL51100000 00000062317031H1 351100 …
7 PLST IL51100000 00000072317031H1 351400 …
8 PLST IL51100000 00000082317031H1 360200 …
9 PLST IL51100000 00000092317031H1 380100 …
10 PLST IL51100000 00000102317031H1 380200 …
11 PLST IL51100000 00000112317031H1 381200 …
12 PLST IL51100000 00000122317031H1 381900 …
[all …]
H A Dilgeo2010_excerpt.csv5 PLST,IL,511,0,0,,0000004,2,3,17,031,H1,,,,,,,,350100,,,,,,,,,,,,,,,,,,16980,,16974,176,,,,,,,,,,,01…
7 PLST,IL,511,0,0,,0000006,2,3,17,031,H1,,,,,,,,351100,,,,,,,,,,,,,,,,,,16980,,16974,176,,,,,,,,,,,01…
8 PLST,IL,511,0,0,,0000007,2,3,17,031,H1,,,,,,,,351400,,,,,,,,,,,,,,,,,,16980,,16974,176,,,,,,,,,,,01…
10 PLST,IL,511,0,0,,0000009,2,3,17,031,H1,,,,,,,,380100,,,,,,,,,,,,,,,,,,16980,,16974,176,,,,,,,,,,,01…
11 PLST,IL,511,0,0,,0000010,2,3,17,031,H1,,,,,,,,380200,,,,,,,,,,,,,,,,,,16980,,16974,176,,,,,,,,,,,01…
15 PLST,IL,511,0,0,,0000014,2,3,17,031,H1,,,,,,,,390400,,,,,,,,,,,,,,,,,,16980,,16974,176,,,,,,,,,,,01…
16 PLST,IL,511,0,0,,0000015,2,3,17,031,H1,,,,,,,,390500,,,,,,,,,,,,,,,,,,16980,,16974,176,,,,,,,,,,,01…
17 PLST,IL,511,0,0,,0000016,2,3,17,031,H1,,,,,,,,390600,,,,,,,,,,,,,,,,,,16980,,16974,176,,,,,,,,,,,01…
22 PLST,IL,511,0,0,,0000021,2,3,17,031,H1,,,,,,,,400800,,,,,,,,,,,,,,,,,,16980,,16974,176,,,,,,,,,,,01…
24 PLST,IL,511,0,0,,0000023,2,3,17,031,H1,,,,,,,,410200,,,,,,,,,,,,,,,,,,16980,,16974,176,,,,,,,,,,,01…
[all …]
/dports/science/libefp/libefp-1.5.0/tests/crambin/
H A Dcrambin.xyz9 8 H1 16.961000 11.966831 3.601658 391 2
13 12 H1 18.120023 13.598486 5.973873 72 9
23 22 H1 13.474568 12.482263 6.260440 70 18
27 26 H1 11.898564 10.537954 5.957735 72 23
37 36 H1 14.230775 9.767569 9.745950 92 32
40 39 H1 14.613722 11.286948 11.659014 94 37
41 40 H1 13.686880 12.589772 10.884638 94 37
47 46 H1 9.987649 9.834120 11.151635 92 42
50 49 H1 9.070225 7.513071 11.105305 94 47
51 50 H1 10.736368 6.895916 10.806816 94 47
[all …]
/dports/biology/molden/molden5.8/test/
H A Dambfor_amber.xyz10 1 H1 16.940 12.048 3.605 391 2
14 1 H1 18.008 13.641 5.765 72 9
24 1 H1 13.491 12.378 6.134 70 18
28 1 H1 11.919 10.668 5.811 72 23
38 1 H1 14.118 9.887 9.650 92 32
41 1 H1 13.651 12.471 10.670 94 37
42 1 H1 14.442 11.331 11.426 94 37
48 1 H1 10.037 9.642 11.092 92 42
51 1 H1 10.790 6.963 10.692 94 47
52 1 H1 9.300 7.373 11.036 94 47
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_psf/
H A Dwat125.psf9 2 WAT 1 TIP3 H1 3 0.417000 1.00800 0
12 5 WAT 2 TIP3 H1 3 0.417000 1.00800 0
15 8 WAT 3 TIP3 H1 3 0.417000 1.00800 0
18 11 WAT 4 TIP3 H1 3 0.417000 1.00800 0
21 14 WAT 5 TIP3 H1 3 0.417000 1.00800 0
24 17 WAT 6 TIP3 H1 3 0.417000 1.00800 0
27 20 WAT 7 TIP3 H1 3 0.417000 1.00800 0
30 23 WAT 8 TIP3 H1 3 0.417000 1.00800 0
33 26 WAT 9 TIP3 H1 3 0.417000 1.00800 0
36 29 WAT 10 TIP3 H1 3 0.417000 1.00800 0
[all …]
H A DNaCl_wat.psf10 4 MOL03 3 WAT H1 HW 0.417000 1.008 0
13 7 MOL03 4 WAT H1 HW 0.417000 1.008 0
16 10 MOL03 5 WAT H1 HW 0.417000 1.008 0
19 13 MOL03 6 WAT H1 HW 0.417000 1.008 0
22 16 MOL03 7 WAT H1 HW 0.417000 1.008 0
25 19 MOL03 8 WAT H1 HW 0.417000 1.008 0
28 22 MOL03 9 WAT H1 HW 0.417000 1.008 0
31 25 MOL03 10 WAT H1 HW 0.417000 1.008 0
34 28 MOL03 11 WAT H1 HW 0.417000 1.008 0
37 31 MOL03 12 WAT H1 HW 0.417000 1.008 0
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_psf/
H A Dwat125.psf9 2 WAT 1 TIP3 H1 3 0.417000 1.00800 0
12 5 WAT 2 TIP3 H1 3 0.417000 1.00800 0
15 8 WAT 3 TIP3 H1 3 0.417000 1.00800 0
18 11 WAT 4 TIP3 H1 3 0.417000 1.00800 0
21 14 WAT 5 TIP3 H1 3 0.417000 1.00800 0
24 17 WAT 6 TIP3 H1 3 0.417000 1.00800 0
27 20 WAT 7 TIP3 H1 3 0.417000 1.00800 0
30 23 WAT 8 TIP3 H1 3 0.417000 1.00800 0
33 26 WAT 9 TIP3 H1 3 0.417000 1.00800 0
36 29 WAT 10 TIP3 H1 3 0.417000 1.00800 0
[all …]
H A DNaCl_wat.psf10 4 MOL03 3 WAT H1 HW 0.417000 1.008 0
13 7 MOL03 4 WAT H1 HW 0.417000 1.008 0
16 10 MOL03 5 WAT H1 HW 0.417000 1.008 0
19 13 MOL03 6 WAT H1 HW 0.417000 1.008 0
22 16 MOL03 7 WAT H1 HW 0.417000 1.008 0
25 19 MOL03 8 WAT H1 HW 0.417000 1.008 0
28 22 MOL03 9 WAT H1 HW 0.417000 1.008 0
31 25 MOL03 10 WAT H1 HW 0.417000 1.008 0
34 28 MOL03 11 WAT H1 HW 0.417000 1.008 0
37 31 MOL03 12 WAT H1 HW 0.417000 1.008 0
[all …]
/dports/math/fricas/fricas-1.3.7/src/include/
H A Dall_hyper_proto.H11 #include "addfile.H1"
2 #include "ReadBitmap.H1"
3 #include "dialog.H1"
4 #include "cond.H1"
5 #include "display.H1"
6 #include "event.H1"
7 #include "ex2ht.H1"
12 #include "group.H1"
14 #include "htinp.H1"
19 #include "item.H1"
[all …]
/dports/www/wget2/wget2-2.0.0/unit-tests/
H A Dtest.c722 { H1, "", H1"/" }, in test_iri_relative_to_absolute()
723 { H1, ".", H1"/" }, in test_iri_relative_to_absolute()
745 { H1, "/", H1"/" }, in test_iri_relative_to_absolute()
779 { H1, "", H1"" }, in test_iri_relative_to_absolute()
780 { H1, ".", H1"" }, in test_iri_relative_to_absolute()
781 { H1, "./", H1"" }, in test_iri_relative_to_absolute()
782 { H1, "..", H1"" }, in test_iri_relative_to_absolute()
801 { H1, "/", H1"" }, in test_iri_relative_to_absolute()
802 { H1, "/.", H1"" }, in test_iri_relative_to_absolute()
892 { H1, "", H1"" }, in test_iri_relative_to_absolute()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/imd/
H A Ddeca-ala-solv.psf118 105 WT1 5 TIP3 H1 HT 0.417000 1.0080 0
121 108 WT1 7 TIP3 H1 HT 0.417000 1.0080 0
124 111 WT1 8 TIP3 H1 HT 0.417000 1.0080 0
127 114 WT1 15 TIP3 H1 HT 0.417000 1.0080 0
130 117 WT1 21 TIP3 H1 HT 0.417000 1.0080 0
133 120 WT1 26 TIP3 H1 HT 0.417000 1.0080 0
136 123 WT1 29 TIP3 H1 HT 0.417000 1.0080 0
139 126 WT1 30 TIP3 H1 HT 0.417000 1.0080 0
142 129 WT1 44 TIP3 H1 HT 0.417000 1.0080 0
145 132 WT1 46 TIP3 H1 HT 0.417000 1.0080 0
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QMMM/SE/sample_psf/
H A Dmol.psf60 54 MOL02 6 WAT H1 HW 0.417000 1.008 0
63 57 MOL02 7 WAT H1 HW 0.417000 1.008 0
66 60 MOL02 8 WAT H1 HW 0.417000 1.008 0
69 63 MOL02 9 WAT H1 HW 0.417000 1.008 0
72 66 MOL02 10 WAT H1 HW 0.417000 1.008 0
75 69 MOL02 11 WAT H1 HW 0.417000 1.008 0
78 72 MOL02 12 WAT H1 HW 0.417000 1.008 0
81 75 MOL02 13 WAT H1 HW 0.417000 1.008 0
84 78 MOL02 14 WAT H1 HW 0.417000 1.008 0
87 81 MOL02 15 WAT H1 HW 0.417000 1.008 0
[all …]
H A Dtyrosine_NVT.psf19 13 M1 1 TYR H1 H 0.291580 1.00794 0
20 14 M1 1 TYR H2 H1 -0.122980 1.00794 0
31 25 TIP3 2 TIP3 H1 HX 0.417000 1.00794 0
34 28 TIP3 3 TIP3 H1 HX 0.417000 1.00794 0
37 31 TIP3 4 TIP3 H1 HX 0.417000 1.00794 0
40 34 TIP3 5 TIP3 H1 HX 0.417000 1.00794 0
43 37 TIP3 6 TIP3 H1 HX 0.417000 1.00794 0
46 40 TIP3 7 TIP3 H1 HX 0.417000 1.00794 0
49 43 TIP3 8 TIP3 H1 HX 0.417000 1.00794 0
52 46 TIP3 9 TIP3 H1 HX 0.417000 1.00794 0
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QMMM/SE/sample_psf/
H A Dmol.psf60 54 MOL02 6 WAT H1 HW 0.417000 1.008 0
63 57 MOL02 7 WAT H1 HW 0.417000 1.008 0
66 60 MOL02 8 WAT H1 HW 0.417000 1.008 0
69 63 MOL02 9 WAT H1 HW 0.417000 1.008 0
72 66 MOL02 10 WAT H1 HW 0.417000 1.008 0
75 69 MOL02 11 WAT H1 HW 0.417000 1.008 0
78 72 MOL02 12 WAT H1 HW 0.417000 1.008 0
81 75 MOL02 13 WAT H1 HW 0.417000 1.008 0
84 78 MOL02 14 WAT H1 HW 0.417000 1.008 0
87 81 MOL02 15 WAT H1 HW 0.417000 1.008 0
[all …]
H A Dtyrosine_NVT.psf19 13 M1 1 TYR H1 H 0.291580 1.00794 0
20 14 M1 1 TYR H2 H1 -0.122980 1.00794 0
31 25 TIP3 2 TIP3 H1 HX 0.417000 1.00794 0
34 28 TIP3 3 TIP3 H1 HX 0.417000 1.00794 0
37 31 TIP3 4 TIP3 H1 HX 0.417000 1.00794 0
40 34 TIP3 5 TIP3 H1 HX 0.417000 1.00794 0
43 37 TIP3 6 TIP3 H1 HX 0.417000 1.00794 0
46 40 TIP3 7 TIP3 H1 HX 0.417000 1.00794 0
49 43 TIP3 8 TIP3 H1 HX 0.417000 1.00794 0
52 46 TIP3 9 TIP3 H1 HX 0.417000 1.00794 0
[all …]
/dports/biology/protomol/protomol/examples/alanine_dipeptide_water_184x/
H A Dalanine.equil.psf30 24 U 5 TIP3 H1 HT 0.417000 1.0080 0
33 27 U 7 TIP3 H1 HT 0.417000 1.0080 0
36 30 U 21 TIP3 H1 HT 0.417000 1.0080 0
39 33 U 29 TIP3 H1 HT 0.417000 1.0080 0
42 36 U 44 TIP3 H1 HT 0.417000 1.0080 0
45 39 U 46 TIP3 H1 HT 0.417000 1.0080 0
48 42 U 47 TIP3 H1 HT 0.417000 1.0080 0
51 45 U 48 TIP3 H1 HT 0.417000 1.0080 0
54 48 U 52 TIP3 H1 HT 0.417000 1.0080 0
57 51 U 64 TIP3 H1 HT 0.417000 1.0080 0
[all …]
H A Dalanine.psf31 25 WT1 5 TIP3 H1 HT 0.417000 1.0080 0
34 28 WT1 7 TIP3 H1 HT 0.417000 1.0080 0
37 31 WT1 21 TIP3 H1 HT 0.417000 1.0080 0
40 34 WT1 29 TIP3 H1 HT 0.417000 1.0080 0
43 37 WT1 44 TIP3 H1 HT 0.417000 1.0080 0
46 40 WT1 46 TIP3 H1 HT 0.417000 1.0080 0
49 43 WT1 47 TIP3 H1 HT 0.417000 1.0080 0
52 46 WT1 48 TIP3 H1 HT 0.417000 1.0080 0
55 49 WT1 52 TIP3 H1 HT 0.417000 1.0080 0
58 52 WT1 64 TIP3 H1 HT 0.417000 1.0080 0
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/FE/regtest-1/
H A Dser.psf31 25 MOL02 4 WAT H1 HW 0.417000 1.008 0
34 28 MOL02 5 WAT H1 HW 0.417000 1.008 0
37 31 MOL02 6 WAT H1 HW 0.417000 1.008 0
40 34 MOL02 7 WAT H1 HW 0.417000 1.008 0
43 37 MOL02 8 WAT H1 HW 0.417000 1.008 0
46 40 MOL02 9 WAT H1 HW 0.417000 1.008 0
49 43 MOL02 10 WAT H1 HW 0.417000 1.008 0
52 46 MOL02 11 WAT H1 HW 0.417000 1.008 0
55 49 MOL02 12 WAT H1 HW 0.417000 1.008 0
58 52 MOL02 13 WAT H1 HW 0.417000 1.008 0
[all …]
H A Dala.psf30 24 MOL02 4 WAT H1 HW 0.417000 1.008 0
33 27 MOL02 5 WAT H1 HW 0.417000 1.008 0
36 30 MOL02 6 WAT H1 HW 0.417000 1.008 0
39 33 MOL02 7 WAT H1 HW 0.417000 1.008 0
42 36 MOL02 8 WAT H1 HW 0.417000 1.008 0
45 39 MOL02 9 WAT H1 HW 0.417000 1.008 0
48 42 MOL02 10 WAT H1 HW 0.417000 1.008 0
51 45 MOL02 11 WAT H1 HW 0.417000 1.008 0
54 48 MOL02 12 WAT H1 HW 0.417000 1.008 0
57 51 MOL02 13 WAT H1 HW 0.417000 1.008 0
[all …]

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