Hi All,
This is just to call to your attention a small bug in ptraj which has been
fixed. During the recent code rewrite of ptraj the readAmberTrajectory()
routine was modified to do buffered reads, which is a much faster and more
efficient way of doing things for formatted trajectories. However, the
portion of the code dealing with amber REMD trajectories was not updated for
buffered reads, causing ptraj to exit when trying to read formatted REMD
trajectories. I have temporarily fixed this bug by adding the old routine
back as readAmberTrajectory_nobuffer(). I am currently working to update the
REMD trajectory reads for buffered reading. This bug does not affect NETCDF
remd trajectories
Thanks to Daniel Emerson of the Roitberg group for bringing this to my
attention.
--
-Dan
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Received on Tue Dec 15 2009 - 11:30:03 PST
