Options: Full-Structure Embedding or SA

To obtain coordinates for all atoms, the user has a choice between proceeding directly to the “dgsa.inp" protocol, which generates the missing atoms and then regularizes the coordinates, or embedding all coordinates, using the substructures as additional constraints for the distance geometry program. In the latter case, the coordinates require further regularization with the “dgsa.inp" protocol.

Xplor-NIH 2023-11-10