I'm getting the following error when I try to do MMGBSA on a trjaectory:
Preparing trajectories with ptraj...
checkCoordinates(): Could not predict number of frames for AMBER trajectory file: _MMPBSA_complex.mdcrd
If this is not a compressed file then there is a problem
checkCoordinates(): Could not predict number of frames for AMBER trajectory file: _MMPBSA_complex.mdcrd
If this is not a compressed file then there is a problem
checkCoordinates(): Could not predict number of frames for AMBER trajectory file: _MMPBSA_complex.mdcrd
If this is not a compressed file then there is a problem
250 frames were read in and processed by ptraj for use in calculation.
The original trajectory is a NAMD dcd file, and that hasn't been an issue to date, but just to be sure, I used ptraj to convert a 250 -frame selection from the total dcd file to mdcrd format & tried again. Same thing.
Does anyone have any advice for me?
Irene Newhouse
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Received on Mon Aug 01 2011 - 14:30:02 PDT
