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Add connectivity restraint to BuildSystem macro #203

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cgreenberg opened this issue May 12, 2016 · 1 comment
Open

Add connectivity restraint to BuildSystem macro #203

cgreenberg opened this issue May 12, 2016 · 1 comment

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@cgreenberg
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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.

@Pellarin
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It might be an idea... One can one scale the relative weights?

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