/dports/science/tinker/tinker/test/ |
H A D | anion.key | 65 ## atom 4 X- "Mystery Anion" 26 57.678 0 ## 76 atom 4 X- "Mystery Anion" 26 57.678 0
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/dports/science/openbabel/openbabel-3.1.1/test/pdb_ligands_sdf/ |
H A D | 3nte_i3m.sdf | 49 Tri-iodode Anion
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/dports/science/jdftx/jdftx-1.6.0/jdftx/fluid/ |
H A D | FluidComponent.h | 76 { Solvent, Cation, Anion enumerator
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H A D | FluidSolverParams.cpp | 38 case FluidComponent::Anion: anions_.push_back(component); break; in addComponent()
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H A D | FluidComponent.cpp | 86 return Anion; in getType()
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/dports/biology/protomol/protomol/examples/argon_400/ |
H A D | argon.par | 59 !-- Anion bonds 142 !-- Anion bond angles 232 !-- Anion dihedrals 299 !-- Anion atoms
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/libraries/ |
H A D | 6-311+gs-j | 5 … P. von R. Schleyer, Efficient Diffuse Function- Augmented Basis Sets for Anion Calculations. III.…
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H A D | 6-31+gs-j | 6 … P. von R. Schleyer, Efficient Diffuse Function- Augmented Basis Sets for Anion Calculations. III.…
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H A D | 6-311++gss-j | 5 … P. von R. Schleyer, Efficient Diffuse Function- Augmented Basis Sets for Anion Calculations. III.…
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H A D | 6-31++gss-j | 6 … P. von R. Schleyer, Efficient Diffuse Function- Augmented Basis Sets for Anion Calculations. III.…
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/libraries/ |
H A D | 6-31+gs-j | 6 … P. von R. Schleyer, Efficient Diffuse Function- Augmented Basis Sets for Anion Calculations. III.…
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H A D | 6-311++gss-j | 5 … P. von R. Schleyer, Efficient Diffuse Function- Augmented Basis Sets for Anion Calculations. III.…
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H A D | 6-311+gs-j | 5 … P. von R. Schleyer, Efficient Diffuse Function- Augmented Basis Sets for Anion Calculations. III.…
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H A D | 6-31++gss-j | 6 … P. von R. Schleyer, Efficient Diffuse Function- Augmented Basis Sets for Anion Calculations. III.…
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/dports/science/tinker/tinker/params/ |
H A D | amoebapro13.prm | 199 atom 48 7 CA "Cysteine Anion CA" 6 12.011 4 200 atom 49 14 S "Cysteine Anion S-" 16 32.066 1 231 atom 80 8 C "Tyrosine Anion CB" 6 12.011 4 232 atom 81 9 H "Tyrosine Anion HB" 1 1.008 1 233 atom 82 17 C "Tyrosine Anion CG" 6 12.011 3 234 atom 83 17 C "Tyrosine Anion CD" 6 12.011 3 235 atom 84 18 H "Tyrosine Anion HD" 1 1.008 1 236 atom 85 17 C "Tyrosine Anion CE" 6 12.011 3 237 atom 86 18 H "Tyrosine Anion HE" 1 1.008 1 238 atom 87 17 C "Tyrosine Anion CZ" 6 12.011 3 [all …]
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H A D | amoebabio09.prm | 197 atom 50 8 C "Cysteine Anion CB" 6 12.000 4 198 atom 51 9 H "Cysteine Anion HB" 1 1.008 1 199 atom 52 14 S "Cysteine Anion S-" 16 31.972 1 230 atom 83 8 C "Tyrosine Anion CB" 6 12.000 4 231 atom 84 9 H "Tyrosine Anion HB" 1 1.008 1 232 atom 85 17 C "Tyrosine Anion CG" 6 12.000 3 233 atom 86 17 C "Tyrosine Anion CD" 6 12.000 3 234 atom 87 18 H "Tyrosine Anion HD" 1 1.008 1 235 atom 88 17 C "Tyrosine Anion CE" 6 12.000 3 236 atom 89 18 H "Tyrosine Anion HE" 1 1.008 1 [all …]
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H A D | oplsaa.prm | 415 atom 363 13 CT "Nitrile Anion CNCH2-" 6 12.011 3 416 atom 364 46 HC "Nitrile Anion CNCH2-" 1 1.008 1 417 atom 365 19 CZ "Nitrile Anion CNCH2-" 6 12.011 2 418 atom 366 18 NZ "Nitrile Anion CNCH2-" 7 14.007 1 419 atom 367 6 C3 "Me Amine Anion CH3NH-" 6 12.011 4 420 atom 368 46 HC "Me Amine Anion CH3NH-" 1 1.008 1 421 atom 369 53 N3 "Me Amine Anion CH3NH-" 7 14.007 2 422 atom 370 45 H "Methyl Amine Anion" 1 1.008 1 423 atom 371 6 C3 "Ethyl Anion CH3-CH2-" 6 12.011 4 424 atom 372 46 HC "Ethyl Anion CH3-CH2-" 1 1.008 1 [all …]
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H A D | smoothaa.prm | 416 atom 360 13 CT "Nitrile Anion CNCH2-" 6 12.011 3 417 atom 361 36 HC "Nitrile Anion CNCH2-" 1 1.008 1 418 atom 362 19 CZ "Nitrile Anion CNCH2-" 6 12.011 2 419 atom 363 18 NZ "Nitrile Anion CNCH2-" 7 14.007 1 420 atom 364 6 C3 "Me Amine Anion CH3NH-" 6 12.011 4 421 atom 365 36 HC "Me Amine Anion CH3NH-" 1 1.008 1 422 atom 366 43 N3 "Me Amine Anion CH3NH-" 7 14.007 2 423 atom 367 34 H "Methyl Amine Anion" 1 1.008 1 424 atom 368 6 C3 "Ethyl Anion CH3-CH2-" 6 12.011 4 425 atom 369 36 HC "Ethyl Anion CH3-CH2-" 1 1.008 1 [all …]
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H A D | amoebabio18.prm | 189 atom 48 7 CA "Cysteine Anion CA" 6 12.011 4 190 atom 49 14 S "Cysteine Anion S-" 16 32.066 1 221 atom 80 8 C "Tyrosine Anion CB" 6 12.011 4 222 atom 81 9 H "Tyrosine Anion HB" 1 1.008 1 223 atom 82 17 C "Tyrosine Anion CG" 6 12.011 3 224 atom 83 17 C "Tyrosine Anion CD" 6 12.011 3 225 atom 84 18 H "Tyrosine Anion HD" 1 1.008 1 226 atom 85 17 C "Tyrosine Anion CE" 6 12.011 3 227 atom 86 18 H "Tyrosine Anion HE" 1 1.008 1 228 atom 87 17 C "Tyrosine Anion CZ" 6 12.011 3 [all …]
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H A D | dang.prm | 97 C. D. Wick and L. X. Dang, "Investigating Hydroxide Anion Interfacial
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/dports/science/avogadro2/avogadroapp-1.94.0/i18n/ |
H A D | fr.po | 2560 #~ msgid "Anion" 2561 #~ msgstr "Anion"
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/dports/science/py-avogadrolibs/avogadrolibs-1.94.0/i18n/ |
H A D | nb.po | 2314 msgid "Anion" 2315 msgstr "Anion"
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H A D | sk.po | 2308 msgid "Anion" 2309 msgstr "Anion"
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/dports/science/avogadrolibs/avogadrolibs-1.94.0/i18n/ |
H A D | sk.po | 2308 msgid "Anion" 2309 msgstr "Anion"
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H A D | nb.po | 2314 msgid "Anion" 2315 msgstr "Anion"
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