Changeset e77580 for tests/Python/Makefile.am

Timestamp:

Apr 10, 2018, 6:43:29 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:

355915

Parents:

d3e1d5

git-author:

Frederik Heber <frederik.heber@…> (05/30/17 20:31:38)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:29)

Message:

ForceAnnealing converts atomic forces to bond forces and optimize these.

• the initial idea was using the bond graph (i.e. pushing also the adjacent atoms in order not to ruin the distance to them). However, this falls short when bonds need to be shortened - we update each bond partner twice.
• Therefore, we convert the atomic force to a force per bond via an SVD and shift then both bond partners (and adjacent neighbors) at the same time.

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