source: src/Dynamics@ 06536b

Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion
Name Size Rev Age Author Last Change
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unittests f433ec   7 years frederik.heber We now obtain weights via levmar minimization. - this should yield …
AtomicForceManipulator.hpp 5.0 KB 8ddd07   7 years frederik.heber Sorting given selected atoms by ids in ForceAnnealing.
BondVectors.cpp 12.9 KB 83956e   7 years frederik.heber Rewrote annealWithBondGraph_BarzilaiBorwein() to simply distinguish …
BondVectors.hpp 6.3 KB 83956e   7 years frederik.heber Rewrote annealWithBondGraph_BarzilaiBorwein() to simply distinguish …
BondVectors_impl.hpp 1.4 KB 9861d0   7 years frederik.heber BondVectors now return subset of BondVectors for a given atom. - …
ForceAnnealing.hpp 33.1 KB 06536b   7 years frederik.heber annealWithBondGraph_BarzilaiBorwein() is using getBBStepWidth(), too.
LinearInterpolationBetweenSteps.hpp 3.8 KB e554d0   12 years FrederikHeber Removed SortIndex as (unused) parameter in …
MinimiseConstrainedPotential.cpp 18.3 KB 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
MinimiseConstrainedPotential.hpp 7.0 KB 51cdfd   10 years FrederikHeber Extracted common functions from VerletForceIntegration into …
OutputTemperature.hpp 1.4 KB 255829   14 years FrederikHeber Removed Helpers.hpp, deleted Helpers.cpp and libMoleCuilderHelpers.la …
VerletForceIntegration.hpp 3.8 KB 1e45f1f   10 years FrederikHeber Extended VerletIntegrationAction wirth Undo/Redo. - using new …
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