source: tests/regression/Fragmentation/EvaluateStability/pre/H2.data@ e9f307

Candidate_v1.7.0 stable
Last change on this file since e9f307 was dfe653, checked in by Frederik Heber <frederik.heber@…>, 2 months ago

TESTFIX: Finalizes evaluate stability regression test.

  • recomputed the homology file for H2 and C3H8 for 20 MD steps in order to provide a proper stability evaluation.
  • DOC: extended userguide on how to obtain homologies in the first place.
  • TESTFIX: evaluate-stability lacked argument.
  • Property mode set to 100644
File size: 9.3 KB
Line 
1# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
2# Box 20 0 0 0 20 0 0 0 20
30 0 0 0 0 0 1 0 0 - - - 0 - 0 0 0 0 - H 0 0 0 10 10 10
40 0 0 0 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 0 0 0 10.741283 10 10
5# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
60 -1.176686368e-05 1.512763737e-16 1.512763737e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -5.836737938e-07 7.503788379e-18 7.503788379e-18 10 10 10
70 1.176686368e-05 -1.512763737e-16 -1.512763737e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 5.836737938e-07 -7.503788379e-18 -7.503788379e-18 10.741283 10 10
8# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
90 -1.167459021e-05 1.512763056e-16 1.512763056e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -1.746444324e-06 2.251136176e-17 2.251136176e-17 9.999999883 10 10
100 1.167459021e-05 -1.512763056e-16 -1.512763056e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 1.746444324e-06 -2.251136176e-17 -2.251136176e-17 10.74128312 10 10
11# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
120 -1.149071569e-05 1.512761698e-16 1.512761698e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -2.895517038e-06 3.751892502e-17 3.751892502e-17 9.999999651 10 10
130 1.149071569e-05 -1.512761698e-16 -1.512761698e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 2.895517038e-06 -3.751892502e-17 -3.751892502e-17 10.74128335 10 10
14# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
150 -1.121675884e-05 1.512759676e-16 1.512759676e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -4.021879861e-06 5.252647152e-17 5.252647152e-17 9.999999304 10 10
160 1.121675884e-05 -1.512759676e-16 -1.512759676e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 4.021879861e-06 -5.252647152e-17 -5.252647152e-17 10.7412837 10 10
17# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
180 -1.085478427e-05 1.512757003e-16 1.512757003e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -5.116698468e-06 6.753399473e-17 6.753399473e-17 9.999998846 10 10
190 1.085478427e-05 -1.512757003e-16 -1.512757003e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 5.116698468e-06 -6.753399473e-17 -6.753399473e-17 10.74128415 10 10
20# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
210 -1.040770679e-05 1.512753702e-16 1.512753702e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -6.171385524e-06 8.254148831e-17 8.254148831e-17 9.999998281 10 10
220 1.040770679e-05 -1.512753702e-16 -1.512753702e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 6.171385524e-06 -8.254148831e-17 -8.254148831e-17 10.74128472 10 10
23# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
240 -9.879030438e-06 1.512749799e-16 1.512749799e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -7.177672093e-06 9.754894616e-17 9.754894616e-17 9.999997612 10 10
250 9.879030438e-06 -1.512749799e-16 -1.512749799e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 7.177672093e-06 -9.754894616e-17 -9.754894616e-17 10.74128539 10 10
26# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
270 -9.272840542e-06 1.512745324e-16 1.512745324e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -8.127665693e-06 1.125563624e-16 1.125563624e-16 9.999996845 10 10
280 9.272840542e-06 -1.512745324e-16 -1.512745324e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 8.127665693e-06 -1.125563624e-16 -1.125563624e-16 10.74128615 10 10
29# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
300 -8.593926152e-06 1.512740311e-16 1.512740311e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -9.013914041e-06 1.275637317e-16 1.275637317e-16 9.999995987 10 10
310 8.593926152e-06 -1.512740311e-16 -1.512740311e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 9.013914041e-06 -1.275637317e-16 -1.275637317e-16 10.74128701 10 10
32# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
330 -7.847645562e-06 1.512734801e-16 1.512734801e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -9.829468193e-06 1.425710487e-16 1.425710487e-16 9.999995043 10 10
340 7.847645562e-06 -1.512734801e-16 -1.512734801e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 9.829468193e-06 -1.425710487e-16 -1.425710487e-16 10.74128796 10 10
35# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
360 -7.039811598e-06 1.512728836e-16 1.512728836e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -1.056793333e-05 1.575783088e-16 1.575783088e-16 9.999994021 10 10
370 7.039811598e-06 -1.512728836e-16 -1.512728836e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 1.056793333e-05 -1.575783088e-16 -1.575783088e-16 10.74128898 10 10
38# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
390 -6.176794287e-06 1.512722464e-16 1.512722464e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -1.122351894e-05 1.725855077e-16 1.725855077e-16 9.999992929 10 10
400 6.176794287e-06 -1.512722464e-16 -1.512722464e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 1.122351894e-05 -1.725855077e-16 -1.725855077e-16 10.74129007 10 10
41# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
420 -5.265338958e-06 1.512715735e-16 1.512715735e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -1.179108507e-05 1.875926416e-16 1.875926416e-16 9.999991776 10 10
430 5.265338958e-06 -1.512715735e-16 -1.512715735e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 1.179108507e-05 -1.875926416e-16 -1.875926416e-16 10.74129122 10 10
44# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
450 -4.312617524e-06 1.5127087e-16 1.5127087e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -1.226618212e-05 2.025997073e-16 2.025997073e-16 9.999990571 10 10
460 4.312617524e-06 -1.5127087e-16 -1.5127087e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 1.226618212e-05 -2.025997073e-16 -2.025997073e-16 10.74129243 10 10
47# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
480 -3.326086127e-06 1.512701416e-16 1.512701416e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -1.264508607e-05 2.176067019e-16 2.176067019e-16 9.999989323 10 10
490 3.326086127e-06 -1.512701416e-16 -1.512701416e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 1.264508607e-05 -2.176067019e-16 -2.176067019e-16 10.74129368 10 10
50# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
510 -2.313485065e-06 1.512693939e-16 1.512693939e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -1.292482671e-05 2.326136233e-16 2.326136233e-16 9.999988042 10 10
520 2.313485065e-06 -1.512693939e-16 -1.512693939e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 1.292482671e-05 -2.326136233e-16 -2.326136233e-16 10.74129496 10 10
53# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
540 -1.282743875e-06 1.512686328e-16 1.512686328e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -1.310321108e-05 2.476204699e-16 2.476204699e-16 9.999986738 10 10
550 1.282743875e-06 -1.512686328e-16 -1.512686328e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 1.310321108e-05 -2.476204699e-16 -2.476204699e-16 10.74129626 10 10
56# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
570 -2.419654906e-07 1.512678643e-16 1.512678643e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -1.31788415e-05 2.626272406e-16 2.626272406e-16 9.999985421 10 10
580 2.419654906e-07 -1.512678643e-16 -1.512678643e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 1.31788415e-05 -2.626272406e-16 -2.626272406e-16 10.74129758 10 10
59# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
600 8.006488994e-07 1.512670944e-16 1.512670944e-16 0 0 1 0 0 - - - 0 - 0 0 0 0 - H -1.315112903e-05 2.776339349e-16 2.776339349e-16 9.999984102 10 10
610 -8.006488994e-07 -1.512670944e-16 -1.512670944e-16 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 1.315112903e-05 -2.776339349e-16 -2.776339349e-16 10.7412989 10 10
62# ATOMDATA Charge F GroupMeasureTypeNo GrpTypeNo Id chainID charge extType imprData name neighbors occupancy resName resSeq segID stress tempFactor torsion type u x
630 0 0 0 0 0 1 0 0 - - - 0 - 0 0 0 0 - H 0 0 0 9.999982791 10 10
640 0 0 0 0 0 2 0 0 - - - 0 - 0 0 0 0 - H 0 0 0 10.74130021 10 10
Note: See TracBrowser for help on using the repository browser.