/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/ |
H A D | A-A.dist.tgt | 1 0 -1.01039e-07 i 2 0.01 6.03063e-08 i 3 0.02 7.40004e-08 i 4 0.03 -1.09017e-07 i 5 0.04 -1.43441e-07 i 6 0.05 1.97492e-07 i 7 0.06 2.72021e-07 i 11 0.1 9.5483e-07 i 40 0.39 1.35 i 41 0.4 1.45445 i [all …]
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H A D | A-B.dist.tgt | 1 0 2.73799e-08 i 2 0.01 -1.6342e-08 i 3 0.02 -2.00528e-08 i 4 0.03 2.95418e-08 i 5 0.04 3.88702e-08 i 6 0.05 -5.35171e-08 i 8 0.07 9.91368e-08 i 41 0.4 1.15802 i 51 0.5 1.40266 i 61 0.6 1.0121 i [all …]
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H A D | B-B.dist.tgt | 1 0 -4.6481e-09 i 2 0.01 2.77425e-09 i 3 0.02 3.40423e-09 i 4 0.03 -5.01509e-09 i 5 0.04 -6.59871e-09 i 6 0.05 9.0852e-09 i 7 0.06 1.25137e-08 i 11 0.1 4.39248e-08 i 51 0.5 1.52731 i 55 0.54 1.613 i [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/propane/ibi/ |
H A D | A-A.dist.tgt | 1 0 -1.01039e-07 i 2 0.01 6.03063e-08 i 3 0.02 7.40004e-08 i 4 0.03 -1.09017e-07 i 5 0.04 -1.43441e-07 i 6 0.05 1.97492e-07 i 7 0.06 2.72021e-07 i 11 0.1 9.5483e-07 i 40 0.39 1.35 i 41 0.4 1.45445 i [all …]
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H A D | A-B.dist.tgt | 1 0 2.73799e-08 i 2 0.01 -1.6342e-08 i 3 0.02 -2.00528e-08 i 4 0.03 2.95418e-08 i 5 0.04 3.88702e-08 i 6 0.05 -5.35171e-08 i 8 0.07 9.91368e-08 i 41 0.4 1.15802 i 51 0.5 1.40266 i 61 0.6 1.0121 i [all …]
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H A D | B-B.dist.tgt | 1 0 -4.6481e-09 i 2 0.01 2.77425e-09 i 3 0.02 3.40423e-09 i 4 0.03 -5.01509e-09 i 5 0.04 -6.59871e-09 i 6 0.05 9.0852e-09 i 7 0.06 1.25137e-08 i 11 0.1 4.39248e-08 i 51 0.5 1.52731 i 55 0.54 1.613 i [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/propane/imc/ |
H A D | A-B.dist.tgt | 1 0 2.73799e-08 i 2 0.01 -1.6342e-08 i 3 0.02 -2.00528e-08 i 4 0.03 2.95418e-08 i 5 0.04 3.88702e-08 i 6 0.05 -5.35171e-08 i 8 0.07 9.91368e-08 i 41 0.4 1.15802 i 51 0.5 1.40266 i 61 0.6 1.0121 i [all …]
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H A D | B-B.dist.tgt | 1 0 -4.6481e-09 i 2 0.01 2.77425e-09 i 3 0.02 3.40423e-09 i 4 0.03 -5.01509e-09 i 5 0.04 -6.59871e-09 i 6 0.05 9.0852e-09 i 7 0.06 1.25137e-08 i 11 0.1 4.39248e-08 i argument 51 0.5 1.52731 i 55 0.54 1.613 i [all …]
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H A D | A-A.dist.tgt | 1 0 -1.01039e-07 i 2 0.01 6.03063e-08 i 3 0.02 7.40004e-08 i 4 0.03 -1.09017e-07 i 5 0.04 -1.43441e-07 i 6 0.05 1.97492e-07 i 7 0.06 2.72021e-07 i 11 0.1 9.5483e-07 i 40 0.39 1.35 i 41 0.4 1.45445 i [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/propane/imc/ |
H A D | A-A.dist.tgt | 1 0 -1.01039e-07 i 2 0.01 6.03063e-08 i 3 0.02 7.40004e-08 i 4 0.03 -1.09017e-07 i 5 0.04 -1.43441e-07 i 6 0.05 1.97492e-07 i 7 0.06 2.72021e-07 i 11 0.1 9.5483e-07 i 40 0.39 1.35 i 41 0.4 1.45445 i [all …]
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H A D | A-B.dist.tgt | 1 0 2.73799e-08 i 2 0.01 -1.6342e-08 i 3 0.02 -2.00528e-08 i 4 0.03 2.95418e-08 i 5 0.04 3.88702e-08 i 6 0.05 -5.35171e-08 i 8 0.07 9.91368e-08 i 41 0.4 1.15802 i 51 0.5 1.40266 i 61 0.6 1.0121 i [all …]
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H A D | B-B.dist.tgt | 1 0 -4.6481e-09 i 2 0.01 2.77425e-09 i 3 0.02 3.40423e-09 i 4 0.03 -5.01509e-09 i 5 0.04 -6.59871e-09 i 6 0.05 9.0852e-09 i 7 0.06 1.25137e-08 i 11 0.1 4.39248e-08 i 51 0.5 1.52731 i 55 0.54 1.613 i [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | space_group.f90 | 9189 outco(2,2,i)=inco(1,i)-inco(2,i) 9209 outco(2,2,i)=inco(1,i)-inco(2,i) 9229 outco(2,2,i)=inco(1,i)-inco(2,i) 9265 outco(2,2,i)=inco(1,i)-inco(2,i) 9286 outco(2,2,i)=inco(1,i)-inco(2,i) 9345 outco(2,2,i)=inco(1,i)-inco(2,i) 9377 outco(2,2,i)=inco(1,i)-inco(2,i) 9409 outco(2,2,i)=inco(1,i)-inco(2,i) 9441 outco(2,2,i)=inco(1,i)-inco(2,i) 9473 outco(2,2,i)=inco(1,i)-inco(2,i) [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/ |
H A D | B-B.dist.tgt | 1 0 0 i 2 0.01 0 i 3 0.02 0 i 4 0.03 0 i 5 0.04 0 i 6 0.05 0 i 7 0.06 0 i 8 0.07 0 i 9 0.08 0 i 10 0.09 0 i [all …]
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H A D | A-B.dist.tgt | 1 0 0 i 2 0.01 0 i 3 0.02 0 i 4 0.03 0 i 5 0.04 0 i 6 0.05 0 i 7 0.06 0 i 8 0.07 0 i 9 0.08 0 i 10 0.09 0 i [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/ |
H A D | ME-ME.aa.rdf | 1 0 0 i 2 0.01 0 i 3 0.02 0 i 4 0.03 0 i 5 0.04 0 i 6 0.05 0 i 7 0.06 0 i 8 0.07 0 i 9 0.08 0 i 10 0.09 0 i [all …]
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H A D | ME-WT.aa.rdf | 1 0 0 i 2 0.01 0 i 3 0.02 0 i 4 0.03 0 i 5 0.04 0 i 6 0.05 0 i 7 0.06 0 i 8 0.07 0 i 9 0.08 0 i 10 0.09 0 i [all …]
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H A D | WT-WT.aa.rdf | 1 0 0 i 2 0.01 0 i 3 0.02 0 i 4 0.03 0 i 5 0.04 0 i 6 0.05 0 i 7 0.06 0 i 8 0.07 0 i 9 0.08 0 i 10 0.09 0 i [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/ |
H A D | B-B.dist.tgt | 1 0 0 i 2 0.01 0 i 3 0.02 0 i 4 0.03 0 i 5 0.04 0 i 6 0.05 0 i 7 0.06 0 i 8 0.07 0 i 9 0.08 0 i 10 0.09 0 i [all …]
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H A D | A-B.dist.tgt | 1 0 0 i 2 0.01 0 i 3 0.02 0 i 4 0.03 0 i 5 0.04 0 i 6 0.05 0 i 7 0.06 0 i 8 0.07 0 i 9 0.08 0 i 10 0.09 0 i [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/ |
H A D | ME-ME.aa.rdf | 1 0 0 i 2 0.01 0 i 3 0.02 0 i 4 0.03 0 i 5 0.04 0 i 6 0.05 0 i 7 0.06 0 i 8 0.07 0 i 9 0.08 0 i 10 0.09 0 i [all …]
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H A D | ME-WT.aa.rdf | 1 0 0 i 2 0.01 0 i 3 0.02 0 i 4 0.03 0 i 5 0.04 0 i 6 0.05 0 i 7 0.06 0 i 8 0.07 0 i 9 0.08 0 i 10 0.09 0 i [all …]
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H A D | WT-WT.aa.rdf | 1 0 0 i 2 0.01 0 i 3 0.02 0 i 4 0.03 0 i 5 0.04 0 i 6 0.05 0 i 7 0.06 0 i 8 0.07 0 i 9 0.08 0 i 10 0.09 0 i [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/hexane/ibi_nonbonded/ |
H A D | A-B.dist.tgt | 1 0 0 i 2 0.01 0 i 3 0.02 0 i 4 0.03 0 i 5 0.04 0 i 6 0.05 0 i 7 0.06 0 i 8 0.07 0 i 9 0.08 0 i 10 0.09 0 i [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/methanol-water/X_0.062/re/ |
H A D | ME-ME.aa.rdf | 1 0 0 i 2 0.01 0 i 3 0.02 0 i 4 0.03 0 i 5 0.04 0 i 6 0.05 0 i 7 0.06 0 i 8 0.07 0 i 9 0.08 0 i 10 0.09 0 i [all …]
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