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
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