[CP2K:1543] Dcd file and VMD

[Laino Teodoro]

Daniele,

we do write the full cell information. I suspect that the format we  
employ is not correct.
If you will provide the correct format for the DCD with the cell  
information I will be extremely
happy to fix it.

At the moment we write the full lower diagonal part of the cell  
matrix (hmat).
cheers
Teo

On 10 Nov 2008, at 23:53, Daniele Passerone wrote:

>
> Dear Cp2k developers,
>
> I use FIST on Cp2k version 2.0.0, with a system in a monoclinic cell
> that I specify
> by giving the three vectors A,B and C.
> Indeed, in the output I get
>
> INITIAL CELL ANGLS[deg]    =      0.9000000E+02   0.9000000E+02
> 0.1199999E+03
>
> The corresponding .dcd file contains in the array cell(6) only the
> diagonal part of the cell (I read it with a Fortran program), so that
> when it is read by vmd the periodic boundary conditions are wrong.
> By the way, the
>> molinfo 0 set alpha 120
> command does not seem to have effect on my version of vmd (not
> mentioning the fact that I should give this command for all frames).
> It would be great to have the dcd file also with the cell lengths and
> angle information...
>
> Thank you in advance
> Daniele Passerone
>
>
>
>
> >