/dports/audio/hydrogen/hydrogen-1.0.1/windows/ |
H A D | cross_compile.sh | 170 if [ -z "$HYDROGEN" ] || [ ! -d $HYDROGEN ]; then 176 HYDROGEN="${CLONEPATH}" 177 if [ ! -d $HYDROGEN ]; then 198 mkdir $HYDROGEN"windows" 218 export HYDROGEN 256 if [ -e $HYDROGEN/mxe ]; then 258 rm -rf $HYDROGEN/mxe 262 rm -rf $HYDROGEN/extralibs 264 if [ ! -e $HYDROGEN/mxe ]; then 284 HYDROGEN=${OPTARG} [all …]
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/dports/science/py-MDAnalysisTests/MDAnalysisTests-0.19.2/MDAnalysisTests/data/gms/ |
H A D | symopt.gms | 93 CARBON CARBON HYDROGEN HYDROGEN 118 HYDROGEN 528 3 HYDROGEN 0.995 0.995 0.000 645 CARBON CARBON HYDROGEN HYDROGEN 776 CARBON CARBON HYDROGEN HYDROGEN 907 CARBON CARBON HYDROGEN HYDROGEN 1038 CARBON CARBON HYDROGEN HYDROGEN 1169 CARBON CARBON HYDROGEN HYDROGEN 1300 CARBON CARBON HYDROGEN HYDROGEN 1430 CARBON CARBON HYDROGEN HYDROGEN [all …]
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/dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/samples/ |
H A D | sample.irc | 6 HYDROGEN 1.0 1.3608322383 2.1434901813 .0000000000 10 HYDROGEN 1.0 .9191699894 .0990755236 .0000000000 16 HYDROGEN 1.0 1.0855805741 2.1195337421 .0000000000 20 HYDROGEN 1.0 .9227325983 .0611669432 .0000000000 26 HYDROGEN 1.0 .8093473158 2.1112097111 .0000000000 30 HYDROGEN 1.0 .9254498939 -.0047815910 .0000000000
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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/H4_ae/gamess/ |
H A D | rhf.inp | 10 HYDROGEN 1.0 0.0000000000 0.00000 0.00000000000 11 HYDROGEN 1.0 1.0000000000 0.00000 0.00000000000 12 HYDROGEN 1.0 -0.0000000000 -0.00000 1.50000000000 13 HYDROGEN 1.0 0.0000000000 -0.00000 3.00000000000
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H A D | casscf.inp | 8 HYDROGEN 1.0 0.0000000000 0.00000 0.00000000000 9 HYDROGEN 1.0 1.0000000000 0.00000 0.00000000000 10 HYDROGEN 1.0 -0.0000000000 -0.00000 1.50000000000 11 HYDROGEN 1.0 0.0000000000 -0.00000 3.00000000000
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H A D | casci.inp | 8 HYDROGEN 1.0 0.0000000000 0.00000 0.00000000000 9 HYDROGEN 1.0 1.0000000000 0.00000 0.00000000000 10 HYDROGEN 1.0 -0.0000000000 -0.00000 1.50000000000 11 HYDROGEN 1.0 0.0000000000 -0.00000 3.00000000000
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/dports/biology/py-biopython/biopython-1.79/Tests/PDB/ |
H A D | 2BEG_noheader.dssp | 6 …144110.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES … 7 …88 67.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES … 8 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES … 9 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES … 10 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES … 11 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES … 12 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES … 13 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES … 14 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES … 15 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES … [all …]
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H A D | 2BEG.dssp | 9 …144110.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES … 10 …88 67.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES … 11 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES … 12 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES … 13 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES … 14 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES … 15 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES … 16 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES … 17 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES … 18 …0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES … [all …]
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/dports/science/jmol/jmol-14.32.7/src/org/jmol/minimize/forcefield/mmff/validate/ |
H A D | MMFF94SYMB.PAR | 81 HOR 21 HYDROGEN IN ALCOHOLS 83 HOM 21 HYDROGEN IN HYDROXIDE ANION 92 HOP 24 HYDROGEN ON OXYGEN ATTACHED TO PHOSPHOROUS 99 HN=N 27 AZO HYDROGEN 100 HN=C 27 IMINE HYDROGEN 101 HNCO 28 AMIDE HYDROGEN 102 HNCS 28 THIOAMIDE HYDROGEN 109 HNC% 28 HYDROGEN ON N ATTACHED TO TRIPLY BONDED CARBON 114 HOH 31 HYDROGEN IN H2O 163 HO+ 50 HYDROGEN ON O+ OXYGEN [all …]
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/basis/ |
H A D | DZP+Diffuse(Dunning) | 21 $ HYDROGEN (4s) -> [2s] 22 $ HYDROGEN (1p) 23 $ HYDROGEN Diffuse (1s)
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H A D | aug-Test | 13 $ HYDROGEN (4s,1p) -> [2s,1p] 14 $ HYDROGEN Diffuse (1s,1p)
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H A D | SVP+Diffuse(Dunning-Hay) | 20 $ HYDROGEN (4s) -> [2s] 21 $ HYDROGEN (1p) 22 $ HYDROGEN Diffuse (1s)
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H A D | GAMESS-PVTZ | 15 $ HYDROGEN (5s) -> [3s] 16 $ HYDROGEN (1p)
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H A D | aug-cc-pCVTZ-CTOCD-uc | 13 $ HYDROGEN (6s,4p,1d) -> [4s,4p,1d] 14 $ HYDROGEN Diffuse (1s,1p)
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H A D | 6-311++G** | 28 $ HYDROGEN (6s,1p) -> [4s,1p] 29 $ HYDROGEN (5s)->[3s] 30 $ HYDROGEN (1p) 31 $ HYDROGEN (1s)
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H A D | 6-311++G(2d,2p) | 29 $ HYDROGEN (6s,2p) -> [4s,2p] 30 $ HYDROGEN (5s)->[3s] 31 $ HYDROGEN (2p) 32 $ HYDROGEN (1s)
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H A D | SVP(Dunning-Hay) | 16 $ HYDROGEN (4s) -> [2s] 17 $ HYDROGEN (1p)
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H A D | ccJ-pVDZ | 11 ! HYDROGEN (6s,2p) -> [4s,2p] 12 ! HYDROGEN (6s,2p) -> [4s,2p]
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/dports/science/cdk/cdk-cdk-2.3/display/render/src/main/java/org/openscience/cdk/renderer/color/ |
H A D | CDKAtomColors.java | 35 private final static Color HYDROGEN = Color.white; field in CDKAtomColors 72 color = HYDROGEN; in getAtomColor()
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/dports/science/ergo/ergo-3.8/basis/ |
H A D | 6-311+Gs | 36 $ HYDROGEN (5s) -> [3s] 37 $ HYDROGEN (1p) 38 $ HYDROGEN (Diffuse s)
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H A D | 6-311++Gss | 36 $ HYDROGEN (5s) -> [3s] 37 $ HYDROGEN (1p) 38 $ HYDROGEN (Diffuse s)
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H A D | GAMESS-PVTZ | 15 $ HYDROGEN (5s) -> [3s] 16 $ HYDROGEN (1p)
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H A D | aug-cc-pCVTZ-CTOCD-uc | 12 $ HYDROGEN (6s,4p,1d) -> [4s,4p,1d] 13 $ HYDROGEN Diffuse (1s,1p)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/web/benchmarks/dft/ |
H A D | siosi3.nw | 92 H s # deMon-HYDROGEN (41/1*) 150 H s # deMon-HYDROGEN (3,1)
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/dports/science/nwchem-data/nwchem-7.0.2-release/web/benchmarks/dft/ |
H A D | siosi3.nw | 92 H s # deMon-HYDROGEN (41/1*) 150 H s # deMon-HYDROGEN (3,1)
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