source: data/molecules/methane.pdb@ 37fe17

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.

  • Property mode set to 100644
File size: 886 bytes
RevLine 
[37fe17]1REMARK created by molecuilder on Wed Jul 12 22:06:51 2017, time step 59
2ATOM 1 C01 0non 01 10.000 10.000 10.000 0.00 0.00 C 0
3ATOM 2 H01 0non 01 11.083 10.000 10.000 0.00 0.00 H 0
4ATOM 3 H02 0non 01 9.639 11.021 10.000 0.00 0.00 H 0
5ATOM 4 H03 0non 01 9.639 9.490 10.884 0.00 0.00 H 0
6ATOM 5 H04 0non 01 9.639 9.490 9.116 0.00 0.00 H 0
7CONECT 1 2 4 5 3
8CONECT 2 1
9CONECT 3 1
10CONECT 4 1
11CONECT 5 1
12END
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