Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
Last change
on this file since 37fe17 was 37fe17, checked in by Frederik Heber <frederik.heber@…>, 7 years ago |
TESTS: Added MD tests on methane, ethane, and water-filled system.
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1 | # ATOMDATA Id type x=3 u=3 F=3 neighbors=2
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2 | # Box 10 0 0 0 10 0 0 0 10
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3 | 1 C 4.3755 5.44175 5 0 0 0 0 0 0 2 3
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4 | 2 C 5.6245 4.55875 5 0 0 0 0 0 0 1 5
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5 | 3 H 4.3755 6.07075 4.11 0 0 0 0 0 0 1 0
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6 | 4 H 4.3755 6.07075 5.89 0 0 0 0 0 0 1 0
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7 | 5 H 5.6245 3.92875 4.11 0 0 0 0 0 0 2 0
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8 | 6 H 5.6245 3.92875 5.89 0 0 0 0 0 0 2 0
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9 | 7 H 3.4855 4.81275 5 0 0 0 0 0 0 1 0
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10 | 8 H 6.5145 5.18775 5 0 0 0 0 0 0 2 0
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11 | # ATOMDATA Id type x=3 u=3 F=3 neighbors=2
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12 | 1 C 4.3755 5.44175 5 -3.57001e-05 2.50192e-05 -9.46131e-16 -0.00171518 0.00120202 -4.54564e-14 2 3
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13 | 2 C 5.6245 4.55875 5 3.56454e-05 -3.17775e-05 -9.58856e-16 0.00171255 -0.00152672 -4.60677e-14 1 5
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14 | 3 H 4.3755 6.07075 4.11 -0.000526198 -8.11914e-05 0.000654128 -0.00212163 -0.000327364 0.00263745 1 0
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15 | 4 H 4.3755 6.07075 5.89 -0.000526198 -8.11914e-05 -0.000654128 -0.00212163 -0.000327364 -0.00263745 1 0
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16 | 5 H 5.6245 3.92875 4.11 0.00052635 0.000124357 0.000684368 0.00212224 0.000501409 0.00275937 2 0
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17 | 6 H 5.6245 3.92875 5.89 0.00052635 0.000124357 -0.000684368 0.00212224 0.000501409 -0.00275937 2 0
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18 | 7 H 3.4855 4.81275 5 0.000127026 0.000826265 4.08702e-15 0.000512168 0.0033315 1.64788e-14 1 0
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19 | 8 H 6.5145 5.18775 5 -0.000126677 -0.000832068 4.2714e-15 -0.000510763 -0.0033549 1.72223e-14 2 0
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