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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/propane/ibi/
H A DA-A.dist.tgt1 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 …]
H A DA-B.dist.tgt1 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 …]
H A DB-B.dist.tgt1 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/propane/ibi/
H A DA-A.dist.tgt1 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 …]
H A DA-B.dist.tgt1 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 …]
H A DB-B.dist.tgt1 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/propane/imc/
H A DA-B.dist.tgt1 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 …]
H A DB-B.dist.tgt1 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 …]
H A DA-A.dist.tgt1 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/propane/imc/
H A DA-A.dist.tgt1 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 …]
H A DA-B.dist.tgt1 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 …]
H A DB-B.dist.tgt1 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Dspace_group.f909189 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_nonbonded/
H A DB-B.dist.tgt1 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 …]
H A DA-B.dist.tgt1 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/re/
H A DME-ME.aa.rdf1 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 …]
H A DME-WT.aa.rdf1 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 …]
H A DWT-WT.aa.rdf1 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/hexane/ibi_all/
H A DB-B.dist.tgt1 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 …]
H A DA-B.dist.tgt1 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/simplex/
H A DME-ME.aa.rdf1 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 …]
H A DME-WT.aa.rdf1 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 …]
H A DWT-WT.aa.rdf1 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/hexane/ibi_nonbonded/
H A DA-B.dist.tgt1 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/methanol-water/X_0.062/re/
H A DME-ME.aa.rdf1 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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