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/dports/audio/hydrogen/hydrogen-1.0.1/windows/
H A Dcross_compile.sh170 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 …]
/dports/science/py-MDAnalysisTests/MDAnalysisTests-0.19.2/MDAnalysisTests/data/gms/
H A Dsymopt.gms93 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 …]
/dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/samples/
H A Dsample.irc6 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
/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/H4_ae/gamess/
H A Drhf.inp10 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
H A Dcasscf.inp8 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
H A Dcasci.inp8 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
/dports/biology/py-biopython/biopython-1.79/Tests/PDB/
H A D2BEG_noheader.dssp6 …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 …]
H A D2BEG.dssp9 …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 …]
/dports/science/jmol/jmol-14.32.7/src/org/jmol/minimize/forcefield/mmff/validate/
H A DMMFF94SYMB.PAR81 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 …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/basis/
H A DDZP+Diffuse(Dunning)21 $ HYDROGEN (4s) -> [2s]
22 $ HYDROGEN (1p)
23 $ HYDROGEN Diffuse (1s)
H A Daug-Test13 $ HYDROGEN (4s,1p) -> [2s,1p]
14 $ HYDROGEN Diffuse (1s,1p)
H A DSVP+Diffuse(Dunning-Hay)20 $ HYDROGEN (4s) -> [2s]
21 $ HYDROGEN (1p)
22 $ HYDROGEN Diffuse (1s)
H A DGAMESS-PVTZ15 $ HYDROGEN (5s) -> [3s]
16 $ HYDROGEN (1p)
H A Daug-cc-pCVTZ-CTOCD-uc13 $ HYDROGEN (6s,4p,1d) -> [4s,4p,1d]
14 $ HYDROGEN Diffuse (1s,1p)
H A D6-311++G**28 $ HYDROGEN (6s,1p) -> [4s,1p]
29 $ HYDROGEN (5s)->[3s]
30 $ HYDROGEN (1p)
31 $ HYDROGEN (1s)
H A D6-311++G(2d,2p)29 $ HYDROGEN (6s,2p) -> [4s,2p]
30 $ HYDROGEN (5s)->[3s]
31 $ HYDROGEN (2p)
32 $ HYDROGEN (1s)
H A DSVP(Dunning-Hay)16 $ HYDROGEN (4s) -> [2s]
17 $ HYDROGEN (1p)
H A DccJ-pVDZ11 ! HYDROGEN (6s,2p) -> [4s,2p]
12 ! HYDROGEN (6s,2p) -> [4s,2p]
/dports/science/cdk/cdk-cdk-2.3/display/render/src/main/java/org/openscience/cdk/renderer/color/
H A DCDKAtomColors.java35 private final static Color HYDROGEN = Color.white; field in CDKAtomColors
72 color = HYDROGEN; in getAtomColor()
/dports/science/ergo/ergo-3.8/basis/
H A D6-311+Gs36 $ HYDROGEN (5s) -> [3s]
37 $ HYDROGEN (1p)
38 $ HYDROGEN (Diffuse s)
H A D6-311++Gss36 $ HYDROGEN (5s) -> [3s]
37 $ HYDROGEN (1p)
38 $ HYDROGEN (Diffuse s)
H A DGAMESS-PVTZ15 $ HYDROGEN (5s) -> [3s]
16 $ HYDROGEN (1p)
H A Daug-cc-pCVTZ-CTOCD-uc12 $ HYDROGEN (6s,4p,1d) -> [4s,4p,1d]
13 $ HYDROGEN Diffuse (1s,1p)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/web/benchmarks/dft/
H A Dsiosi3.nw92 H s # deMon-HYDROGEN (41/1*)
150 H s # deMon-HYDROGEN (3,1)
/dports/science/nwchem-data/nwchem-7.0.2-release/web/benchmarks/dft/
H A Dsiosi3.nw92 H s # deMon-HYDROGEN (41/1*)
150 H s # deMon-HYDROGEN (3,1)

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