Hello,
I've encountered an issue with ptraj that is probably rarely used but
is quite easy to reproduce:
trajin mdcrd 1 1 1
trajout frame.mdcrd
This returns the following:
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
WARNING in safe_close(): Attempting to close a NULL FILE and buffer!
It appears as though ptraj is having some difficulties with
single-frame trajectory files.
All the best,
Jason
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Mon Mar 29 2010 - 14:00:03 PDT
