Hello Sudakshina-- > I tried running a DNA-ligand structure calculation in Xplor. However > I am getting the following error for my ligand molecule- > WARNING: large displacement for atom C 25 UNK C29: [9999.000, 9999.000, > 9999.000] > %ATMCHK-ERR: Unknown coordinates
This indicates that that atom was not initialized from an input PDB or some other method. If your structure simply has a few missing atoms you can place a protocol.addUnknownAtoms() before the definition of the energy terms to fix things up. best regards-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
