[MMTK] getting informations from universe

Ramon Crehuet rcrehuet at gmail.com
Fri Mar 16 15:07:17 UTC 2007


Hi,
I think what you have to do is:
 objectlist = universe.objectList()
 for object in objectlist:
         is_water = object.name
         if is_water == 'water':
                 for atom in object.atomList():
                         print atom, atom.position(), atom.charge()

Cheers,
Ramon


2007/3/16, Davide Ricci <phd.davide.ricci at gmail.com>:
> 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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