undo-translate.tcl

Axel akoh... at gmail.com
Thu Nov 29 21:38:21 UTC 2007


hi!

i just uploaded a small VMD/tcl script to undo the nauseating (to me)
translation
of the whole box in QM/MM trajectories due to recentering of the QM
box.

you have to make sure that you write out the trajectory of the
accumulated translation
vector along with the coordinates using the same settings for EACH in
both print keys,
i.e. in %MOTION%PRINT%TRAJECTORY and %MOTION%PRINT%TRANSLATION_VECTOR

if you see any problems, please let me know. thanks to teo for giving
in to my begging for
implementing the translation vector output.

don't hesitate to let me know, if you see any problems.

enjoy,
   axel.


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