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Add ability to represent a fragment by an initial cartesian geometry, a center-of-mass location, and to take steps using forces on the COM and torques. These coordinates are used in EFP (effective fragment potential) schemes for the solvent.
Add ability to represent a fragment by an initial cartesian geometry, a center-of-mass location, and to take steps using forces on the COM and torques. These coordinates are used in EFP (effective fragment potential) schemes for the solvent.