[AMBER-Developers] ptraj issue

From: Jason Swails <jason.swails.gmail.com>
Date: Mon, 29 Mar 2010 16:57:35 -0400


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 M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
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Received on Mon Mar 29 2010 - 14:00:03 PDT
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