[CP2K:10430] Periodic boundary conditions

Rafał Roszak rafal.m... at gmail.com
Tue Jun 26 10:11:47 UTC 2018

On Mon, 18 Jun 2018 01:00:14 -0700 (PDT)
"'Dawid das' via cp2k" <cp... at googlegroups.com> wrote:

> So in course of MD what I get in XYZ trajectory file is not wrapped by CP2K 
> and can I safely wrap those  molecules/atoms later on with a script?

Yes. I always did it in following way:
1. remove drift (calc center of mass/selected atoms/etc for each frame
and normalize position of all atoms toward to the center)
2. wrap element to simulation box



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