From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Mon Feb 15 2016 - 00:11:47 CST
man, you don’t need that fixed stuff, just access the atoms properties directly using atomselect.
Set a [atomselect top “index 1000”]
$a set x 10.4
And don’t forget to use $a delete when using many atomselects within loops, to not produce a memory leak.
Von: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] Im Auftrag von jing liang
Gesendet: Samstag, 13. Februar 2016 18:16
Betreff: vmd-l: moving atoms and updating distances
I need to introduce one atom in an existing molecule. I load the molecule
and then I load the "guess" coordinates of the extra atom. Then, I check out
the F (fixed) option in VMD for the molecule and only the extra atom is able to move.
After that, I try to compute the distance between the
extra atom and some existing atoms to improve the guess coordinates.
However, it seems that the distances are not updated in VMD using
this procedure. Is there a way to do this manual docking procedure in VMD?
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