I've just tried to use LSQKAB to transform an entire trajectory file that is a pdb file with ENDMDL cards between models to a new orientation for the purpose of making use of work with the new orientation.
LSQKAB returns with an error: *** RWBROOK error: point code unit function *** 1 -41 1 MMDB_F_Open *** file : Cat_3state_traj.pdb *** reason : MMDB's error in structuring models *** at input line #2665: ATOM 1 N MET 1 19.334 0.098 11.397 *** continue running, may crash ... <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> LSQKAB: XYZOPEN: Error opening logical name XYZINM LSQKAB: XYZOPEN: Error opening logical name XYZINM This suggests that xyzfit cannot repeat a transformation on each model and then output a rotated pdb file for the trajectory. Can anyone suggest an alternative, either involving lsqkab or another superposition program? Many thanks, Charlie
