Changeset 6458e7 for tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data

Timestamp:

Apr 10, 2018, 6:43:30 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

be729b

Parents:

77d0cd

git-author:

Frederik Heber <frederik.heber@…> (06/20/17 20:26:12)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:30)

Message:

ForceAnnealing can now be used either atom- or bond-centered.

• atom is old annealing method, bond graph is new annealing method where the bond neighborhood is shifted as well to anneal to force projected onto the BondVector.
• In the first step we always use atom-centered annealing where we use the given deltat step width. Afterwards Barzilai-Borwein may then proceed.

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