Generalization for multi component systems (!33) · Merge requests · MAICoS / MAICoS · GitLab

Philip Loche requested to merge moleculerepair into develop Jul 25, 2019

Use AtomGroup.unwrap() from MDAnalysis for repairing molecules.
Generlized several scripts to work also with non pure water systems by using the MDanalysis functions AtomGroup.center() and AtomGroup.accumulate().
Deprecate repairMolecules

Edited Sep 17, 2019 by Philip Loche