Main Modules

The GenerateModel, CalculateModel, and Writers modules communicate to create a calculation ready QMzymeModel.

• GenerateModel
• SelectionSchemes
• TruncationSchemes
• CalculateModel
• Writers

Data Structures

Modules for constructing QMzyme objects.

• QMzymeAtom
• QMzymeResidue
• QMzymeModel
• QMzymeRegion
• RegionBuilder

Other Modules

• QMzyme.configuration
• utils
• Truncation utils
• AQME.qprep
• MDAnalysisWrapper