/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/drude/ethylene_glycol/ |
H A D | data.ethylene_glycol | 29 4 552.999522 0.945000 # HO-OH 39 5 54.995220 108.500000 # CT-OH-HO 2861 8 4 9 3 # HO-OH 2862 9 4 10 7 # HO-OH 2870 17 4 19 13 # HO-OH 2871 18 4 20 17 # HO-OH 2879 26 4 29 23 # HO-OH 2880 27 4 30 27 # HO-OH 2888 35 4 39 33 # HO-OH 2889 36 4 40 37 # HO-OH [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_psf/multi_frag_psf/ |
H A D | full.psf | 41 35 MOL02 5 MOH HO1 HO 0.421500 1.008 0 47 41 MOL02 6 MOH HO1 HO 0.421500 1.008 0 53 47 MOL02 7 MOH HO1 HO 0.421500 1.008 0 59 53 MOL02 8 MOH HO1 HO 0.421500 1.008 0 65 59 MOL02 9 MOH HO1 HO 0.421500 1.008 0 71 65 MOL02 10 MOH HO1 HO 0.421500 1.008 0 77 71 MOL02 11 MOH HO1 HO 0.421500 1.008 0 83 77 MOL02 12 MOH HO1 HO 0.421500 1.008 0 89 83 MOL02 13 MOH HO1 HO 0.421500 1.008 0 95 89 MOL02 14 MOH HO1 HO 0.421500 1.008 0 [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_psf/multi_frag_psf/ |
H A D | full.psf | 41 35 MOL02 5 MOH HO1 HO 0.421500 1.008 0 47 41 MOL02 6 MOH HO1 HO 0.421500 1.008 0 53 47 MOL02 7 MOH HO1 HO 0.421500 1.008 0 59 53 MOL02 8 MOH HO1 HO 0.421500 1.008 0 65 59 MOL02 9 MOH HO1 HO 0.421500 1.008 0 71 65 MOL02 10 MOH HO1 HO 0.421500 1.008 0 77 71 MOL02 11 MOH HO1 HO 0.421500 1.008 0 83 77 MOL02 12 MOH HO1 HO 0.421500 1.008 0 89 83 MOL02 13 MOH HO1 HO 0.421500 1.008 0 95 89 MOL02 14 MOH HO1 HO 0.421500 1.008 0 [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/drude/ethanol/ |
H A D | data.ethanol | 23 5 1.0080 # HO 34 5 552.9862 0.9450 # OH-HO 44 4 54.9939 108.5000 # CTO-OH-HO 3068 8 5 7 9 # OH-HO 3076 16 5 16 18 # OH-HO 3084 24 5 25 27 # OH-HO 3092 32 5 34 36 # OH-HO 3100 40 5 43 45 # OH-HO 3108 48 5 52 54 # OH-HO 3116 56 5 61 63 # OH-HO [all …]
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/dports/science/aircraft-datcom/aircraft-datcom-ed877bb/src/ |
H A D | blockd.f | 45 9 4HL ,4HT ,4HL ,4HO ,4HO ,4HP ,4HA ,4HL , 51 1 4HA ,4HR ,4HR ,4HR ,4HO ,4HU ,4HG ,4HF , 57 1 4HZ ,4HU ,4HZ ,4HL ,4HB ,4HN ,4HO ,4HS , 60 4 4HY ,4HP ,4HE ,4HM ,4HE ,4HT ,4HH ,4HO , 90 7 4HR ,4HI ,4HL ,4HE ,4HR ,4HO ,4HT ,4HO , 91 8 4HV ,4HC ,4HO ,4HC ,4HM ,4HO ,4HC ,4HM , 122 3 4HO ,4HC ,4HP ,4HH ,4HV ,4HL ,4HO ,4HC , 135 3 4HO ,4HC ,4HJ ,4HE ,4HV ,4HL ,4HO ,4HC , 141 9 4HO ,4HC ,4HJ ,4HE ,4HT ,4HO ,4HT ,4HP , 209 F 4HO ,4HU ,4HT ,4HD ,4HO ,4HB ,4HD ,4HE , [all …]
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H A D | xnam5.f | 21 DATA SCHR / 4HT ,4HO ,4HV ,4HC ,4HD ,4HE ,4HL , 22 14HT ,4HA ,4HY ,4HX ,4HO ,4HV ,4HC ,4HC ,4HL , 26 54HX ,4HO ,4HV ,4HC ,4HO ,4HC ,4HM ,4H0 ,4HT , 27 64HL ,4HE ,4HR ,4HI ,4HL ,4HE ,4HR ,4HO ,4HT , 28 74HO ,4HV ,4HC ,4HO ,4HC ,4HM ,4HO ,4HC ,4HM , 29 84HO ,4HT ,4HT ,4HC ,4HE ,4HF ,4HF ,4HK ,4HS , 31 A4HL ,4HS ,4HL ,4HO ,4HP ,4HE ,4HC ,4HL ,4HA , 32 B4HM ,4HO ,4HC ,4HL ,4HA ,4HM ,4H0 ,4HA ,4HR , 36 F4HC ,4HO ,4HR ,4HD ,4HY ,4HU ,4HP ,4HP ,4HE , 37 G4HR ,4HY ,4HL ,4HO ,4HW ,4HE ,4HR ,4HM ,4HE , [all …]
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H A D | xnam10.f | 21 DATA SCHR / 4HT ,4HO ,4HV ,4HC ,4HD ,4HE , 22 1 4HL ,4HT ,4HA ,4HY ,4HX ,4HO ,4HV ,4HC , 26 5 4HE ,4HR ,4HC ,4HM ,4H0 ,4HX ,4HO ,4HV , 27 6 4HC ,4HO ,4HC ,4HM ,4H0 ,4HT ,4HL ,4HE , 28 7 4HR ,4HI ,4HL ,4HE ,4HR ,4HO ,4HT ,4HO , 29 8 4HV ,4HC ,4HO ,4HC ,4HM ,4HO ,4HC ,4HM , 30 9 4HO ,4HT ,4HT ,4HC ,4HE ,4HF ,4HF ,4HK , 32 B 4HM ,4H0 ,4HC ,4HL ,4HA ,4HM ,4HO ,4HA , 36 F 4HN ,4HP ,4HT ,4HS ,4HX ,4HC ,4HO ,4HR , 38 H 4HO ,4HW ,4HE ,4HR ,4HM ,4HE ,4HA ,4HN , [all …]
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H A D | xnam21.f | 22 DATA SCHR / 4HT ,4HO ,4HV ,4HC ,4HD ,4HE , 23 14HL ,4HT ,4HA ,4HY ,4HX ,4HO ,4HV ,4HC , 27 54HE ,4HR ,4HC ,4HM ,4H0 ,4HX ,4HO ,4HV , 28 64HC ,4HO ,4HC ,4HM ,4H0 ,4HT ,4HL ,4HE , 29 74HR ,4HI ,4HL ,4HE ,4HR ,4HO ,4HT ,4HO , 30 84HV ,4HC ,4HO ,4HC ,4HM ,4HO ,4HC ,4HM , 31 94HO ,4HT ,4HT ,4HC ,4HE ,4HF ,4HF ,4HK , 33 B4HM ,4H0 ,4HC ,4HL ,4HA ,4HM ,4HO ,4HA , 37 F4HN ,4HP ,4HT ,4HS ,4HX ,4HC ,4HO ,4HR , 41 J4HH ,4HA ,4HO ,4HA ,4HL ,4HP ,4HH ,4HA ,4H0 /
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H A D | xnam8.f | 21 DATA SCHR / 4HT ,4HO ,4HV ,4HC ,4HD ,4HE , 22 14HL ,4HT ,4HA ,4HY ,4HX ,4HO ,4HV ,4HC , 26 54HE ,4HR ,4HC ,4HM ,4H0 ,4HX ,4HO ,4HV , 27 64HC ,4HO ,4HC ,4HM ,4H0 ,4HT ,4HL ,4HE , 28 74HR ,4HI ,4HL ,4HE ,4HR ,4HO ,4HT ,4HO , 29 84HV ,4HC ,4HO ,4HC ,4HM ,4HO ,4HC ,4HM , 30 94HO ,4HT ,4HT ,4HC ,4HE ,4HF ,4HF ,4HK , 32 B4HM ,4H0 ,4HC ,4HL ,4HA ,4HM ,4HO ,4HA , 36 F4HN ,4HP ,4HT ,4HS ,4HX ,4HC ,4HO ,4HR ,
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H A D | xnam16.f | 18 1 4HC ,4HH ,4HR ,4HD ,4HF ,4HO ,4HS ,4HP , 20 3 4HF ,4HO ,4HN ,4HD ,4HE ,4HL ,4HT ,4HA , 27 A 4HE ,4HO ,4HS ,4HC ,4HL ,4HD ,4HS ,4HC , 32 F 4HO ,4HU ,4HT ,4HD ,4HO ,4HB ,4HD ,4HE , 33 G 4HF ,4HD ,4HO ,4HB ,4HC ,4HI ,4HN ,4HD , 34 H 4HO ,4HB ,4HC ,4HO ,4HT /
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt65/ |
H A D | nucleic.xyz.reference | 32 2HO' 15.230085 2.128216 4.381293 65 2HO' 14.799959 2.754887 4.253991 99 2HO' 15.286169 2.077091 4.386017 132 2HO' 14.833235 2.714067 4.314472 166 2HO' 15.026233 2.213833 4.335194 199 2HO' 14.797153 2.759951 4.344442 233 2HO' 15.190849 2.057137 4.451575 266 2HO' 14.853123 2.709278 4.212851 300 2HO' 15.162492 2.179283 4.324121 333 2HO' 14.579090 2.200263 4.099160 [all …]
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H A D | trajectory.xyz | 32 2HO' 15.230085 2.128216 4.381293 65 2HO' 14.799959 2.754887 4.253991 99 2HO' 15.286169 2.077091 4.386017 132 2HO' 14.833235 2.714067 4.314472 166 2HO' 15.026233 2.213833 4.335194 199 2HO' 14.797153 2.759951 4.344442 233 2HO' 15.190849 2.057137 4.451575 266 2HO' 14.853123 2.709278 4.212851 300 2HO' 15.162492 2.179283 4.324121 333 2HO' 14.579090 2.200263 4.099160 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/amber99sb-ildn.ff/ |
H A D | rna.rtp | 60 HO'2 HO 0.41860 30 136 HO'2 HO 0.41860 32 215 HO'2 HO 0.41860 32 294 HO'2 HO 0.41860 30 368 HO'2 HO 0.41860 27 438 HO'2 HO 0.41860 29 511 HO'2 HO 0.41860 29 584 HO'2 HO 0.41860 27 659 HO'2 HO 0.41860 31 738 HO'2 HO 0.41860 33 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/amber03.ff/ |
H A D | rna.rtp | 60 HO'2 HO 0.41860 30 136 HO'2 HO 0.41860 32 215 HO'2 HO 0.41860 32 294 HO'2 HO 0.41860 30 368 HO'2 HO 0.41860 27 438 HO'2 HO 0.41860 29 511 HO'2 HO 0.41860 29 584 HO'2 HO 0.41860 27 659 HO'2 HO 0.41860 31 738 HO'2 HO 0.41860 33 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/amber96.ff/ |
H A D | rna.rtp | 60 HO'2 HO 0.41860 30 136 HO'2 HO 0.41860 32 215 HO'2 HO 0.41860 32 294 HO'2 HO 0.41860 30 368 HO'2 HO 0.41860 27 438 HO'2 HO 0.41860 29 511 HO'2 HO 0.41860 29 584 HO'2 HO 0.41860 27 659 HO'2 HO 0.41860 31 738 HO'2 HO 0.41860 33 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/amberGS.ff/ |
H A D | rna.rtp | 60 HO'2 HO 0.41860 30 136 HO'2 HO 0.41860 32 215 HO'2 HO 0.41860 32 294 HO'2 HO 0.41860 30 368 HO'2 HO 0.41860 27 438 HO'2 HO 0.41860 29 511 HO'2 HO 0.41860 29 584 HO'2 HO 0.41860 27 659 HO'2 HO 0.41860 31 738 HO'2 HO 0.41860 33 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/amber94.ff/ |
H A D | rna.rtp | 60 HO'2 HO 0.41860 30 136 HO'2 HO 0.41860 32 215 HO'2 HO 0.41860 32 294 HO'2 HO 0.41860 30 368 HO'2 HO 0.41860 27 438 HO'2 HO 0.41860 29 511 HO'2 HO 0.41860 29 584 HO'2 HO 0.41860 27 659 HO'2 HO 0.41860 31 738 HO'2 HO 0.41860 33 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/amber99.ff/ |
H A D | rna.rtp | 60 HO'2 HO 0.41860 30 136 HO'2 HO 0.41860 32 215 HO'2 HO 0.41860 32 294 HO'2 HO 0.41860 30 368 HO'2 HO 0.41860 27 438 HO'2 HO 0.41860 29 511 HO'2 HO 0.41860 29 584 HO'2 HO 0.41860 27 659 HO'2 HO 0.41860 31 738 HO'2 HO 0.41860 33 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/amber99sb.ff/ |
H A D | rna.rtp | 60 HO'2 HO 0.41860 30 136 HO'2 HO 0.41860 32 215 HO'2 HO 0.41860 32 294 HO'2 HO 0.41860 30 368 HO'2 HO 0.41860 27 438 HO'2 HO 0.41860 29 511 HO'2 HO 0.41860 29 584 HO'2 HO 0.41860 27 659 HO'2 HO 0.41860 31 738 HO'2 HO 0.41860 33 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/dat/ |
H A D | PARSE.DAT | 638 RA HO'2 0.000000 0.0000 HO 671 RA3 HO'2 0.000000 0.0000 HO 703 RA5 HO'2 0.000000 0.0000 HO 734 RAN HO'2 0.000000 0.0000 HO 766 RC HO'2 0.000000 0.0000 HO 797 RC3 HO'2 0.000000 0.0000 HO 827 RC5 HO'2 0.000000 0.0000 HO 856 RCN HO'2 0.000000 0.0000 HO 891 RG HO'2 0.000000 0.0000 HO 925 RG3 HO'2 0.000000 0.0000 HO [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/data/amber_q/ |
H A D | HP3.frg | 12 7 HO2 HO 0 0 0 1 1 0.594996 0.000000 16 11 HO3 HO 0 0 0 1 1 0.501260 0.000000 20 15 HO4 HO 0 0 0 1 1 0.572360 0.000000 26 21 HO6 HO 0 0 0 1 1 0.412202 0.000000 31 26 HO7 HO 0 0 0 1 1 0.459681 0.000000
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H A D | KD2.frg | 9 4 HO HO 0 0 0 1 1 0.336841 0.000000 20 15 HO5 HO 0 0 0 1 1 0.366899 0.000000 26 21 HO7 HO 0 0 0 1 1 0.766683 0.000000 31 26 HO8 HO 0 0 0 1 1 0.337109 0.000000
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/data/amber_q/ |
H A D | KD2.frg | 9 4 HO HO 0 0 0 1 1 0.336841 0.000000 20 15 HO5 HO 0 0 0 1 1 0.366899 0.000000 26 21 HO7 HO 0 0 0 1 1 0.766683 0.000000 31 26 HO8 HO 0 0 0 1 1 0.337109 0.000000
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H A D | HP3.frg | 12 7 HO2 HO 0 0 0 1 1 0.594996 0.000000 16 11 HO3 HO 0 0 0 1 1 0.501260 0.000000 20 15 HO4 HO 0 0 0 1 1 0.572360 0.000000 26 21 HO6 HO 0 0 0 1 1 0.412202 0.000000 31 26 HO7 HO 0 0 0 1 1 0.459681 0.000000
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/fep/CC-CO/mols/ |
H A D | CC-CO.ff | 17 HO-D HO 1.008 0.418 lj 1.00 0.00000 18 HOD- HO 1.008 0.000 lj 1.00 0.00000 27 HO OH cons 0.945 4627.50 38 CT OH HO harm 108.50 460.24 47 HC CT OH HO opls 0.0000 0.0000 1.8828 0.0000 48 CT CT OH HO opls 0.0000 0.0000 0.0000 0.0000
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