[CP2K-user] [CP2K:13526] G3X3 and VIRTUAL_SITES

[Azade Yazdan Yar]

Hi Pierre,
I know some of the answers to your first question.
What you use in the ATOMS should be the index of atoms within that
molecule. Constraints will be applied to all molecules with the same
MOLNAME or MOLECULE number.
>From your input file, I cannot see how the SWM4 molecules are defined in
the coordinates section. You have to define the MOLNAME in that part as
below (what I have as H2O, or MOLECULE 1). Note that if you use MOLECULE,
it is the '*molecule kind number' *and not molecule number.

Hope this helps,
Azade

&G3X3
       MOLECULE  1
       ATOMS  1..3
       DISTANCES     a b c
 &END G3X3

O    5.1692824047308950E+00    5.3185376653354242E+00
 2.1483827179189252E+01 H2O 1

On Wed, Jun 17, 2020 at 12:41 PM Pierre-André Cazade <
pierre.a... at gmail.com> wrote:

> Dear CP2K users,
>
> I am trying to use G3X3 constraints on my water molecules during a
> CELL_OPT motion. Needless to say, that it does not work. The "manual" is
> not very clear about the indexes that need to be provided. Should I use the
> index of the atoms in the coordinate file, for example 15761 15762 15763,
> or the indexes within the water molecule itself: 1 2 3. Does such
> constraint apply to all my water molecules provided they have the same
> molname "SWM4" or do I need an entry for each water molecule?
>
> What about VIRTUAL_SITES?
>
> Finally, the "CONTRAINT_INFO ON" section does not print a single
> information in the output to help me out.
>
> I attached my input file for clarity.
>
> Regards,
> Pierre
>
>
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