VMD-L Mailing List

From: Olaf Lenz (olenz_at_fias.uni-frankfurt.de)
Date: Fri Mar 16 2007 - 02:52:57 CDT

Hello!

Attached you'll find a new version of the new pbctools plugin that will
be included into VMD 1.8.6. I think it should solve your problem, as
the unwrapping procedure has undergone some major rewrite, exactly
because of the problem you describe. So far, I had thought that it might
be only my slightly esoteric problem, but apparently it isn't.

To be able to use it with an older version of VMD, the easiest way is
probably to simply source the files "pbcunwrap.tcl" and "pbcset.tcl" in
your "~/.vmdrc" startup script, and to use

        ::PBCTools::pbcunwrap

Note that the usage of the procedure has slightly changed. You can find
a short usage description in the Tcl file, or a longer one in
doc/index.html.

Best regards
        Olaf