source: tests/integration/MolecularDynamics/pre/ethane.pdb@ 167523

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 167523 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: 1.3 KB
Line 
1REMARK created by molecuilder on Wed Feb 27 12:17:18 2013, time step 0
2ATOM 1 C01 0alk 00 3.125 10.442 10.000 0.00 0.00 C 0
3ATOM 2 C02 0alk 00 4.374 9.559 10.000 0.00 0.00 C 0
4ATOM 3 H01 0alk 00 3.125 11.071 9.110 0.00 0.00 H 0
5ATOM 4 H02 0alk 00 3.125 11.071 10.890 0.00 0.00 H 0
6ATOM 5 H03 0alk 00 4.374 8.929 9.110 0.00 0.00 H 0
7ATOM 6 H04 0alk 00 4.374 8.929 10.890 0.00 0.00 H 0
8ATOM 7 H05 0alk 00 2.235 9.813 10.000 0.00 0.00 H 0
9ATOM 8 H06 0alk 00 5.264 10.188 10.000 0.00 0.00 H 0
10CONECT 1 2 3 4 7
11CONECT 2 1 5 6 8
12CONECT 3 1
13CONECT 4 1
14CONECT 5 2
15CONECT 6 2
16CONECT 7 1
17CONECT 8 2
18END
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