- topology0 : OpenMM Topology
Topology of first system (i.e. a protein)
- topology1 : OpenMM Topology
Topology of second system (i.e. a ligand)
- system0 : OpenMM System
First system for merging (usually from AMBER)
- system1 : OpenMM System
Second system for merging (usually from SMIRNOFF)
- positions0 : simtk.unit.Quantity wrapped
Positions to use for energy evaluation comparison
- positions1 (optional) : simtk.unit.Quantity wrapped (optional)
Positions to use for second OpenMM system
- label0 (optional) : str
String labeling system0 for output. Default, “AMBER system”
- label1 (optional) : str
String labeling system1 for output. Default, “SMIRNOFF system”
- verbose (optional) : bool
Print out info on topologies, True/False (default True)