[CP2K-user] [CP2K:12602] box water

Lucas Lodeiro eluni... at gmail.com
Thu Dec 5 21:45:09 UTC 2019

For guess box configurations, http://m3g.iqm.unicamp.br/packmol/home.shtml
The created boxes with packmol only requires the pbs file of each molecule,
and some simple code information to dispose the molecules in the box and
the box size.
It is important to remember, these guess boxes are not relaxed. Then you
need to relax it first, before a production run. In my case, I use first a
Classical MD to relax it, and after a AIMD relax (shorter than if you only
AIMD relax on the guess box).


El jue., 5 dic. 2019 a las 18:15, alejandro martinez (<
alejo... at gmail.com>) escribió:

> Good afternoon dear developer friends, I have a doubt. I need to prepare a
> water box for a dynamic and I would like to know what program can be done
> that does not require many facilities .. greetings
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