[MMTK] getting informations from universe

Davide Ricci phd.davide.ricci at gmail.com
Fri Mar 16 10:58:41 UTC 2007


Dear all,
I need to get some informations out from the universe. For example, in a
universe containing some molecules and some solvent molecules, I need to
extract all the informations for each solvent molecule (charge and atom
positions  of each atom in the solvent molecules). What I'm doing, is get
the objectList() from my universe, and selecting only the solvent molecules
:

objectlist = universe.objectList()
for object in objectlist:
        is_water = object.name
        if is_water == 'water':


Now the question is....How I can get the charge and positions of each atom
in the solvent molecule ?

Bests
Davide
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