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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_psf/
H A Dwat8192.psf7 1 H2O 1 H2O O O 0.00000 15.99940 0
8 2 H2O 1 H2O H H 0.00000 1.00797 0
9 3 H2O 1 H2O H H 0.00000 1.00797 0
10 4 H2O 2 H2O O O 0.00000 15.99940 0
11 5 H2O 2 H2O H H 0.00000 1.00797 0
12 6 H2O 2 H2O H H 0.00000 1.00797 0
13 7 H2O 3 H2O O O 0.00000 15.99940 0
14 8 H2O 3 H2O H H 0.00000 1.00797 0
15 9 H2O 3 H2O H H 0.00000 1.00797 0
16 10 H2O 4 H2O O O 0.00000 15.99940 0
[all …]
H A Dipbv_flex.psf7 1 H2O 1 H2O O O 0.00000 15.99940 0
8 2 H2O 1 H2O H H 0.00000 1.00797 0
9 3 H2O 1 H2O H H 0.00000 1.00797 0
10 4 H2O 2 H2O O O 0.00000 15.99940 0
11 5 H2O 2 H2O H H 0.00000 1.00797 0
12 6 H2O 2 H2O H H 0.00000 1.00797 0
13 7 H2O 3 H2O O O 0.00000 15.99940 0
14 8 H2O 3 H2O H H 0.00000 1.00797 0
15 9 H2O 3 H2O H H 0.00000 1.00797 0
16 10 H2O 4 H2O O O 0.00000 15.99940 0
[all …]
H A Dipbv.psf7 1 H2O 1 H2O O O 0.00000 15.99940 0
8 2 H2O 1 H2O H H 0.00000 1.00797 0
9 3 H2O 1 H2O H H 0.00000 1.00797 0
10 4 H2O 2 H2O O O 0.00000 15.99940 0
11 5 H2O 2 H2O H H 0.00000 1.00797 0
12 6 H2O 2 H2O H H 0.00000 1.00797 0
13 7 H2O 3 H2O O O 0.00000 15.99940 0
14 8 H2O 3 H2O H H 0.00000 1.00797 0
15 9 H2O 3 H2O H H 0.00000 1.00797 0
16 10 H2O 4 H2O O O 0.00000 15.99940 0
[all …]
H A Dtopo.psf7 1 H2O 1 H2O O O 0.000000 15.9994 0
8 2 H2O 1 H2O H H 0.000000 1.0080 0
9 3 H2O 1 H2O H H 0.000000 1.0080 0
10 4 H2O 2 H2O O O 0.000000 15.9994 0
11 5 H2O 2 H2O H H 0.000000 1.0080 0
12 6 H2O 2 H2O H H 0.000000 1.0080 0
13 7 H2O 3 H2O O O 0.000000 15.9994 0
14 8 H2O 3 H2O H H 0.000000 1.0080 0
15 9 H2O 3 H2O H H 0.000000 1.0080 0
16 10 H2O 4 H2O O O 0.000000 15.9994 0
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_psf/
H A Dwat8192.psf7 1 H2O 1 H2O O O 0.00000 15.99940 0
8 2 H2O 1 H2O H H 0.00000 1.00797 0
9 3 H2O 1 H2O H H 0.00000 1.00797 0
10 4 H2O 2 H2O O O 0.00000 15.99940 0
11 5 H2O 2 H2O H H 0.00000 1.00797 0
12 6 H2O 2 H2O H H 0.00000 1.00797 0
13 7 H2O 3 H2O O O 0.00000 15.99940 0
14 8 H2O 3 H2O H H 0.00000 1.00797 0
15 9 H2O 3 H2O H H 0.00000 1.00797 0
16 10 H2O 4 H2O O O 0.00000 15.99940 0
[all …]
H A Dipbv.psf7 1 H2O 1 H2O O O 0.00000 15.99940 0
8 2 H2O 1 H2O H H 0.00000 1.00797 0
9 3 H2O 1 H2O H H 0.00000 1.00797 0
10 4 H2O 2 H2O O O 0.00000 15.99940 0
11 5 H2O 2 H2O H H 0.00000 1.00797 0
12 6 H2O 2 H2O H H 0.00000 1.00797 0
13 7 H2O 3 H2O O O 0.00000 15.99940 0
14 8 H2O 3 H2O H H 0.00000 1.00797 0
15 9 H2O 3 H2O H H 0.00000 1.00797 0
16 10 H2O 4 H2O O O 0.00000 15.99940 0
[all …]
H A Dipbv_flex.psf7 1 H2O 1 H2O O O 0.00000 15.99940 0
8 2 H2O 1 H2O H H 0.00000 1.00797 0
9 3 H2O 1 H2O H H 0.00000 1.00797 0
10 4 H2O 2 H2O O O 0.00000 15.99940 0
11 5 H2O 2 H2O H H 0.00000 1.00797 0
12 6 H2O 2 H2O H H 0.00000 1.00797 0
13 7 H2O 3 H2O O O 0.00000 15.99940 0
14 8 H2O 3 H2O H H 0.00000 1.00797 0
15 9 H2O 3 H2O H H 0.00000 1.00797 0
16 10 H2O 4 H2O O O 0.00000 15.99940 0
[all …]
H A Dtopo.psf7 1 H2O 1 H2O O O 0.000000 15.9994 0
8 2 H2O 1 H2O H H 0.000000 1.0080 0
9 3 H2O 1 H2O H H 0.000000 1.0080 0
10 4 H2O 2 H2O O O 0.000000 15.9994 0
11 5 H2O 2 H2O H H 0.000000 1.0080 0
12 6 H2O 2 H2O H H 0.000000 1.0080 0
13 7 H2O 3 H2O O O 0.000000 15.9994 0
14 8 H2O 3 H2O H H 0.000000 1.0080 0
15 9 H2O 3 H2O H H 0.000000 1.0080 0
16 10 H2O 4 H2O O O 0.000000 15.9994 0
[all …]
/dports/science/gromacs/gromacs-2021.4/tests/physicalvalidation/systems/ens_water_md-vv_verlet_none_pme_nh_mttk/input/
H A Dsystem.gro3 1H2O OW 1 1.878 0.052 1.933 0.6134 0.5390 0.1824
4 1H2O HW1 2 1.794 0.003 1.955 0.4196 1.3655 1.3202
5 1H2O HW2 3 1.919 0.054 2.020 -0.7429 0.6279 -1.6973
6 2H2O OW 4 2.977 1.300 0.190 -0.0368 0.3413 -0.5339
7 2H2O HW1 5 2.880 1.269 0.193 0.4253 -1.6897 -0.3276
8 2H2O HW2 6 3.022 1.214 0.183 0.7085 -0.6896 -0.7983
9 3H2O OW 7 0.404 1.474 0.467 -0.0778 -0.1197 0.0302
10 3H2O HW1 8 0.326 1.511 0.417 -0.8654 0.3335 0.4332
11 3H2O HW2 9 0.369 1.479 0.555 -0.0391 1.2669 3.5047
12 4H2O OW 10 0.888 1.930 2.724 -0.4089 0.1751 -0.5199
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/
H A Dwater8192.inp64 O -25.67889 -4.755030 -32.77144 H2O
65 H -25.27668 -5.450250 -33.36718 H2O
66 H -26.11900 -4.060060 -33.34005 H2O
67 O -28.58316 -8.908940 -33.02944 H2O
68 H -28.53163 -8.079790 -33.58608 H2O
69 H -27.79422 -9.486490 -33.23925 H2O
70 O -27.04480 -4.484100 -30.42892 H2O
71 H -26.53100 -4.521770 -31.28601 H2O
72 H -27.95438 -4.112810 -30.61548 H2O
73 O -28.39668 -26.84149 -29.82541 H2O
[all …]
H A Dwater512.inp59 O 23.01943016 6.956552982 0.7100297213 H2O
60 H 23.15760040 6.330345154 1.477344990 H2O
61 H 23.90505028 7.198622227 0.3136827052 H2O
62 O 9.589521408 10.16077042 -12.84624004 H2O
63 H 9.477633476 10.80780983 -13.60044003 H2O
64 H 8.703010559 9.758222580 -12.61808968 H2O
65 O 19.91085052 10.05173016 10.04360008 H2O
66 H 19.08727074 9.502388954 9.902438164 H2O
67 H 20.04702950 10.20279026 11.02270031 H2O
74 O 18.49070930 9.145219803 -9.995485306 H2O
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/
H A Dwater8192.inp64 O -25.67889 -4.755030 -32.77144 H2O
65 H -25.27668 -5.450250 -33.36718 H2O
66 H -26.11900 -4.060060 -33.34005 H2O
67 O -28.58316 -8.908940 -33.02944 H2O
68 H -28.53163 -8.079790 -33.58608 H2O
69 H -27.79422 -9.486490 -33.23925 H2O
70 O -27.04480 -4.484100 -30.42892 H2O
71 H -26.53100 -4.521770 -31.28601 H2O
72 H -27.95438 -4.112810 -30.61548 H2O
73 O -28.39668 -26.84149 -29.82541 H2O
[all …]
H A Dwater512.inp59 O 23.01943016 6.956552982 0.7100297213 H2O
60 H 23.15760040 6.330345154 1.477344990 H2O
61 H 23.90505028 7.198622227 0.3136827052 H2O
62 O 9.589521408 10.16077042 -12.84624004 H2O
63 H 9.477633476 10.80780983 -13.60044003 H2O
64 H 8.703010559 9.758222580 -12.61808968 H2O
65 O 19.91085052 10.05173016 10.04360008 H2O
66 H 19.08727074 9.502388954 9.902438164 H2O
67 H 20.04702950 10.20279026 11.02270031 H2O
74 O 18.49070930 9.145219803 -9.995485306 H2O
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/NEB/regtest-4/sample_psf/
H A Dtopo.psf7 1 H2O 1 H2O O O 0.000000 15.9994 0
8 2 H2O 1 H2O H H 0.000000 1.0080 0
9 3 H2O 1 H2O H H 0.000000 1.0080 0
10 4 H2O 2 H2O O O 0.000000 15.9994 0
11 5 H2O 2 H2O H H 0.000000 1.0080 0
12 6 H2O 2 H2O H H 0.000000 1.0080 0
13 7 H2O 3 H2O O O 0.000000 15.9994 0
14 8 H2O 3 H2O H H 0.000000 1.0080 0
15 9 H2O 3 H2O H H 0.000000 1.0080 0
16 10 H2O 4 H2O O O 0.000000 15.9994 0
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/NEB/regtest-4/sample_psf/
H A Dtopo.psf7 1 H2O 1 H2O O O 0.000000 15.9994 0
8 2 H2O 1 H2O H H 0.000000 1.0080 0
9 3 H2O 1 H2O H H 0.000000 1.0080 0
10 4 H2O 2 H2O O O 0.000000 15.9994 0
11 5 H2O 2 H2O H H 0.000000 1.0080 0
12 6 H2O 2 H2O H H 0.000000 1.0080 0
13 7 H2O 3 H2O O O 0.000000 15.9994 0
14 8 H2O 3 H2O H H 0.000000 1.0080 0
15 9 H2O 3 H2O H H 0.000000 1.0080 0
16 10 H2O 4 H2O O O 0.000000 15.9994 0
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Pimd/regtest-2/
H A Dw512_pint_qtb_fp0.inp70 OT 23.01943016 6.956552982 0.7100297213 H2O
71 HT 23.15760040 6.330345154 1.477344990 H2O
72 HT 23.90505028 7.198622227 0.3136827052 H2O
73 OT 9.589521408 10.16077042 -12.84624004 H2O
74 HT 9.477633476 10.80780983 -13.60044003 H2O
75 HT 8.703010559 9.758222580 -12.61808968 H2O
76 OT 19.91085052 10.05173016 10.04360008 H2O
77 HT 19.08727074 9.502388954 9.902438164 H2O
78 HT 20.04702950 10.20279026 11.02270031 H2O
85 OT 18.49070930 9.145219803 -9.995485306 H2O
[all …]
H A Dw512_pint_nose.inp63 OT 23.01943016 6.956552982 0.7100297213 H2O
64 HT 23.15760040 6.330345154 1.477344990 H2O
65 HT 23.90505028 7.198622227 0.3136827052 H2O
66 OT 9.589521408 10.16077042 -12.84624004 H2O
67 HT 9.477633476 10.80780983 -13.60044003 H2O
68 HT 8.703010559 9.758222580 -12.61808968 H2O
69 OT 19.91085052 10.05173016 10.04360008 H2O
70 HT 19.08727074 9.502388954 9.902438164 H2O
71 HT 20.04702950 10.20279026 11.02270031 H2O
78 OT 18.49070930 9.145219803 -9.995485306 H2O
[all …]
H A Dw512_pint_qtb_fp1.inp70 OT 23.01943016 6.956552982 0.7100297213 H2O
71 HT 23.15760040 6.330345154 1.477344990 H2O
72 HT 23.90505028 7.198622227 0.3136827052 H2O
73 OT 9.589521408 10.16077042 -12.84624004 H2O
74 HT 9.477633476 10.80780983 -13.60044003 H2O
75 HT 8.703010559 9.758222580 -12.61808968 H2O
76 OT 19.91085052 10.05173016 10.04360008 H2O
77 HT 19.08727074 9.502388954 9.902438164 H2O
78 HT 20.04702950 10.20279026 11.02270031 H2O
85 OT 18.49070930 9.145219803 -9.995485306 H2O
[all …]
H A Dw512_pint_gle.inp69 OT 23.01943016 6.956552982 0.7100297213 H2O
70 HT 23.15760040 6.330345154 1.477344990 H2O
71 HT 23.90505028 7.198622227 0.3136827052 H2O
72 OT 9.589521408 10.16077042 -12.84624004 H2O
73 HT 9.477633476 10.80780983 -13.60044003 H2O
74 HT 8.703010559 9.758222580 -12.61808968 H2O
75 OT 19.91085052 10.05173016 10.04360008 H2O
76 HT 19.08727074 9.502388954 9.902438164 H2O
77 HT 20.04702950 10.20279026 11.02270031 H2O
111 OT 12.95514011 29.12132072 6.649687767 H2O
[all …]
H A Dw512_pint_piglet.inp65 OT 23.01943016 6.956552982 0.7100297213 H2O
66 HT 23.15760040 6.330345154 1.477344990 H2O
67 HT 23.90505028 7.198622227 0.3136827052 H2O
68 OT 9.589521408 10.16077042 -12.84624004 H2O
69 HT 9.477633476 10.80780983 -13.60044003 H2O
70 HT 8.703010559 9.758222580 -12.61808968 H2O
71 OT 19.91085052 10.05173016 10.04360008 H2O
72 HT 19.08727074 9.502388954 9.902438164 H2O
73 HT 20.04702950 10.20279026 11.02270031 H2O
80 OT 18.49070930 9.145219803 -9.995485306 H2O
[all …]
H A Dw512_pint_pile.inp66 OT 23.01943016 6.956552982 0.7100297213 H2O
67 HT 23.15760040 6.330345154 1.477344990 H2O
68 HT 23.90505028 7.198622227 0.3136827052 H2O
69 OT 9.589521408 10.16077042 -12.84624004 H2O
70 HT 9.477633476 10.80780983 -13.60044003 H2O
71 HT 8.703010559 9.758222580 -12.61808968 H2O
72 OT 19.91085052 10.05173016 10.04360008 H2O
73 HT 19.08727074 9.502388954 9.902438164 H2O
74 HT 20.04702950 10.20279026 11.02270031 H2O
81 OT 18.49070930 9.145219803 -9.995485306 H2O
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/Pimd/regtest-2/
H A Dw512_pint_gle.inp69 OT 23.01943016 6.956552982 0.7100297213 H2O
70 HT 23.15760040 6.330345154 1.477344990 H2O
71 HT 23.90505028 7.198622227 0.3136827052 H2O
72 OT 9.589521408 10.16077042 -12.84624004 H2O
73 HT 9.477633476 10.80780983 -13.60044003 H2O
74 HT 8.703010559 9.758222580 -12.61808968 H2O
75 OT 19.91085052 10.05173016 10.04360008 H2O
76 HT 19.08727074 9.502388954 9.902438164 H2O
77 HT 20.04702950 10.20279026 11.02270031 H2O
111 OT 12.95514011 29.12132072 6.649687767 H2O
[all …]
H A Dw512_pint_qtb_fp0.inp70 OT 23.01943016 6.956552982 0.7100297213 H2O
71 HT 23.15760040 6.330345154 1.477344990 H2O
72 HT 23.90505028 7.198622227 0.3136827052 H2O
73 OT 9.589521408 10.16077042 -12.84624004 H2O
74 HT 9.477633476 10.80780983 -13.60044003 H2O
75 HT 8.703010559 9.758222580 -12.61808968 H2O
76 OT 19.91085052 10.05173016 10.04360008 H2O
77 HT 19.08727074 9.502388954 9.902438164 H2O
78 HT 20.04702950 10.20279026 11.02270031 H2O
85 OT 18.49070930 9.145219803 -9.995485306 H2O
[all …]
H A Dw512_pint_qtb_fp1.inp70 OT 23.01943016 6.956552982 0.7100297213 H2O
71 HT 23.15760040 6.330345154 1.477344990 H2O
72 HT 23.90505028 7.198622227 0.3136827052 H2O
73 OT 9.589521408 10.16077042 -12.84624004 H2O
74 HT 9.477633476 10.80780983 -13.60044003 H2O
75 HT 8.703010559 9.758222580 -12.61808968 H2O
76 OT 19.91085052 10.05173016 10.04360008 H2O
77 HT 19.08727074 9.502388954 9.902438164 H2O
78 HT 20.04702950 10.20279026 11.02270031 H2O
85 OT 18.49070930 9.145219803 -9.995485306 H2O
[all …]
H A Dw512_pint_nose.inp63 OT 23.01943016 6.956552982 0.7100297213 H2O
64 HT 23.15760040 6.330345154 1.477344990 H2O
65 HT 23.90505028 7.198622227 0.3136827052 H2O
66 OT 9.589521408 10.16077042 -12.84624004 H2O
67 HT 9.477633476 10.80780983 -13.60044003 H2O
68 HT 8.703010559 9.758222580 -12.61808968 H2O
69 OT 19.91085052 10.05173016 10.04360008 H2O
70 HT 19.08727074 9.502388954 9.902438164 H2O
71 HT 20.04702950 10.20279026 11.02270031 H2O
78 OT 18.49070930 9.145219803 -9.995485306 H2O
[all …]

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