CG vs BFGS optimizer

Julian Garrec julian... at
Mon Jul 21 21:49:59 UTC 2014

On Friday, July 18, 2014 1:29:12 PM UTC+2, Tobias Kraemer wrote:
> Dear all,
> Another question in the context of geometry optimisations, is there a way 
> to output both the cell axis along with the current
> geometry of the model? The xyz does not contain info about the cell axis, 
> while I seem to be unable to analyse each
> step of the optimiation if I set the format in the output to pdb. Is there 
> a viewer which could show both (essentially showing the
> individual structures during the geometry optimisation steps and the cell 
> axis).

I would try to output a dcd


            FILENAME =traj.dcd
            FORMAT  DCD
                MD 10


   vmd -f your_initial_config[.xyx|.pdb] traj.dcd
Finally, in the tk console:
   pbc box


> Your answers are much appreciated ....
> Best
> Tobias
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