VMD-L Mailing List
From: Olaf Lenz (olenz_at_fias.uni-frankfurt.de)
Date: Wed May 09 2007 - 23:50:34 CDT
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Hi!
Joshua D. Moore wrote:
> What's the difference between pbcjoin (which looks blank in the plugin
> directory) and pbcunwrap?
pbcjoin is still under developement. I'm a bit surprised that it's
already in the release. While pbcunwrap tries to even out jumps of atoms
between adjacent frames of a trajectory, pbcjoin will try to join the
atoms of broken residues/segments/chains/bonded structures within one frame.
This is needed, when the bonds within a molecule are wrapped around
already in the first frame of a trajectory, or when you just have a
single state with long bonds.
Best regards
Olaf
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