AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
StoppableMakroAction
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Last change
on this file since 6a5921 was 53a85a, checked in by Frederik Heber <frederik.heber@…>, 7 years ago |
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Added integration test on Potential Fitting for water.
- we fit harmonic_bond and harmonic_angle but the parameters aren't any good
naturally. This mostly checks save-homologies and parse-homologies on the
MD trajectories.
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-
Property mode
set to
100644
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File size:
561 bytes
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| Rev | Line | |
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| [53a85a] | 1 | REMARK created by molecuilder on Tue Feb 26 16:16:10 2013, time step 0
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| 2 | ATOM 1 O01 0non 01 0.000 0.000 0.000 0.00 0.00 O 0
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| 3 | ATOM 2 H01 0non 01 0.720 0.000 0.558 0.00 0.00 H 0
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| 4 | ATOM 3 H02 0non 01 -0.720 0.000 0.558 0.00 0.00 H 0
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| 5 | CONECT 1 2 3
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| 6 | CONECT 2 1
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| 7 | CONECT 3 1
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| 8 | END
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