AW: Separate water coordinates from graphite

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Wed Nov 13 2013 - 04:58:35 CST

Get the coordinates in which context? From script to process them or written
to a pdb file? For a pdb select your molecule in "VMD Main" window and use
File->Save Coordinates with selection "water". In script, use something
like:

 

set sel [atomselect top "water"]

$sel get {x y z}

 

Norman Geist.

 

Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag
von Mihaela Drenscko
Gesendet: Dienstag, 12. November 2013 20:57
An: namd-l_at_ks.uiuc.edu
Betreff: namd-l: Separate water coordinates from graphite

 

Hello,

 

I run a simulation of water on graphite. After simulation, how do I get
water coordinates only, separate from graphite?

Thank you,

Mihaela

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