[CP2K:10453] Periodic boundary conditions

Dawid das add... at googlemail.com
Tue Jun 26 10:14:06 UTC 2018

Actually, I am using Gromacs trjconv tool for this purpose since I have all
files I need from classical MD and trajectory from QM/MM MD.

Thanks Rafał,


2018-06-26 12:11 GMT+02:00 Rafał Roszak <rafal.m... at gmail.com>:

> 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
> Regards,
> Rafał
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180626/d44c4988/attachment.htm>

More information about the CP2K-user mailing list