[ase-users] Grand Canonical Ensemble

[Niels Bendtsen Halck]

The ase-gui cannot currently handle that the number of atoms fluctuate.

Sincerely
Niels Bendtsen Halck
Postdoc
DTU Energy
Bygning 309
2800 Kgs. Lyngby
ntben at dtu.dk
________________________________________
Fra: ase-users-bounces at listserv.fysik.dtu.dk [ase-users-bounces at listserv.fysik.dtu.dk] på vegne af Christopher Wright [cjwright4242 at gmail.com]
Sendt: 21. august 2015 23:06
Til: Mina Jafari
Cc: ase-users at listserv.fysik.dtu.dk
Emne: Re: [ase-users] Grand Canonical Ensemble

Is there a good gui for systems where the number of atoms change?

This seems to be a problem with VMD as well:
http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/11142.html
http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/15786.html
http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/18621.html


On Fri, Aug 21, 2015 at 3:51 PM, Mina Jafari <mjafari at umich.edu<mailto:mjafari at umich.edu>> wrote:

Why don't you use a python script to extract the trajectory file in .xyz format and use a gui other than ase-gui to view it? So you'll know if there is a problem with ase-gui.

On Aug 21, 2015 9:14 AM, "Christopher Wright" <cjwright4242 at gmail.com<mailto:cjwright4242 at gmail.com>> wrote:
Hi all,
I am developing some code to run simulations in the grand canonical ensemble using ASE.  The code works fine (from what I can tell, the number of atoms correctly fluctuates) but when I go to visualize the atoms using ase-gui I get an error message about "Bad number of atoms!".  Would it be possible to have ase-gui and the trajectory writer support trajectories with a variable number of atoms?
Thank you very much,
Christopher Wright

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