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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/drude/ethylene_glycol/
H A Ddata.ethylene_glycol29 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_psf/multi_frag_psf/
H A Dfull.psf41 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_psf/multi_frag_psf/
H A Dfull.psf41 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/drude/ethanol/
H A Ddata.ethanol23 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 …]
/dports/science/aircraft-datcom/aircraft-datcom-ed877bb/src/
H A Dblockd.f45 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 …]
H A Dxnam5.f21 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 …]
H A Dxnam10.f21 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 …]
H A Dxnam21.f22 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 /
H A Dxnam8.f21 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 ,
H A Dxnam16.f18 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 /
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt65/
H A Dnucleic.xyz.reference32 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 …]
H A Dtrajectory.xyz32 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 …]
/dports/science/gromacs/gromacs-2021.4/share/top/amber99sb-ildn.ff/
H A Drna.rtp60 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 …]
/dports/science/gromacs/gromacs-2021.4/share/top/amber03.ff/
H A Drna.rtp60 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 …]
/dports/science/gromacs/gromacs-2021.4/share/top/amber96.ff/
H A Drna.rtp60 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 …]
/dports/science/gromacs/gromacs-2021.4/share/top/amberGS.ff/
H A Drna.rtp60 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 …]
/dports/science/gromacs/gromacs-2021.4/share/top/amber94.ff/
H A Drna.rtp60 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 …]
/dports/science/gromacs/gromacs-2021.4/share/top/amber99.ff/
H A Drna.rtp60 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 …]
/dports/science/gromacs/gromacs-2021.4/share/top/amber99sb.ff/
H A Drna.rtp60 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 …]
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/dat/
H A DPARSE.DAT638 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/data/amber_q/
H A DHP3.frg12 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
H A DKD2.frg9 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/data/amber_q/
H A DKD2.frg9 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
H A DHP3.frg12 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
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/fep/CC-CO/mols/
H A DCC-CO.ff17 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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