[CP2K:1988] Reftraj ensemble

Teodoro Laino teodor... at gmail.com
Wed Apr 15 11:18:23 UTC 2009

Hi Ondrej

Just a comment about point (1).
Coordinates are needed to setup the environment. You need them.
Instead of providing the &COORD section you can provide them using the  
same xyz file.

Teodoro Laino
Zurich Switzerland

Contact info:
Tel.:     http://www.jajah.com/Teo
E-mail: teo... at laino.eu
              teodor... at gmail.com

On 15 Apr 2009, at 12:53, Ondrej Marsalek <ondrej.... at gmail.com>  

> Hi,
> I am trying to use the reftraj ensemble and there are two things that
> I find slightly inconvenient.
> 1) You need to provide coordinates in the input file, although they
> are not needed, as you get them from the reference trajectory. They
> are probably (at least I hope) ignored. If they are, it would be nice
> say that in the input manual at the reftraj entry. It would be even
> better not to require them at all and use whatever is the first frame
> requested instead.
> 2) If you want to get consistent step numbers everywhere, you need to
> remove the frame with i=0 from CP2K xyz trajectory output that you use
> as a reference trajectory. Seems to be due to some mixing of
> zero-based and one-based indexing.
> As usual with my messages here, nothing critical, but I think it is
> worth mentioning. Either for people trying to make sense of the
> numbers (like me a while ago) or for a developer who is really bored
> ;-)
> Best,
> Ondrej
> >

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