source: tests/regression/Potential/FitPartialCharges/pre@ 31baf0

Candidate_v1.6.1 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion
Name Size Rev Age Author Last Change
../
atomfragments.dat 92 bytes ​ 1ab6fc   9 years FrederikHeber TESTFIX: regression test fit-partial-charges requires atomfragments file.
homology_grid.dat 139.7 KB ​ 16c6f7   9 years FrederikHeber TESTFIX: Recreated fragmentation results and homology containers for …
measurement_function.py 1.5 KB ​ 16c6f7   9 years FrederikHeber TESTFIX: Recreated fragmentation results and homology containers for …
water.pdb 561 bytes ​ 50d49d   9 years FrederikHeber FIX: Renamed FitParticleCharges -> FitPartialCharges. - fitting …
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