Probably it should just be automatically built for all molecules. Perhaps excluded volume as well?
The execute_macro can also return the list of restraints, so for example:
root_hier, dof, output_objects = BuildSystem.execute_macro()
Additionally we may want to support special flags in the topology file that lets you skip the basic restraints for that molecule.
Probably it should just be automatically built for all molecules. Perhaps excluded volume as well?
The execute_macro can also return the list of restraints, so for example:
Additionally we may want to support special flags in the topology file that lets you skip the basic restraints for that molecule.