>Yes, *.gro files are not supported by OB, but there is nothing specific >to CG in that format.
As far as I can see, your file contains coordinates for groups like PO4, not atoms, so I think it's right moment where CG should be determined. For correct reading of OBMol element numbers need to be determined, in your case there are some arbitrary labels which can't be used to retrieve table data >I'm wondering maybe it is possible to deduce that it is a CG system from >the distances to nearest neighbors? I don't think this approach is reliable. What if some input file contains weakly bounded system (e.g., in excited state) with large bond distances? >Or it might be possible to just >introduce an option to deduce radii from distances (so that is optional >feature). IMO it sounds reasonable, e.g. if we define it as half-average of all bond lengths. -- Regards, Konstantin ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
