Hi everybody,
I'm following the procedure described in TUTORIAL B3 - SECTION 6
I'm getting the following error message on applying ptraj to the following script (rmsd_ref.in)
trajin prod_2ns.mdcrd.gz
reference xl_structure.pdb
rms reference out rmsd_to_xl_structure.dat .N,CA,C time 1.0
$ ptraj 1dqe_bom_solv.prmtop <rmsd_ref.in > measure_rmsd.out
checkCoordinates(): Could not predict number of frames for AMBER trajectory file: prod_2ns.mdcrd.gz
If this is not a compressed file then there is a problem
readAmberRestart(): sscanf on atoms and time in restart file xl_structure.pdb failed
In the procedure described in the tutorial there's no restart file. Or am I wrong?
Any help would be much appreciated
Regards
George
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Received on Fri Aug 19 2011 - 11:30:07 PDT
