[gmx-users] g-select failed

[Teemu Murtola]

Hi,

On Mon, Sep 8, 2014 at 5:15 PM, Albert <mailmd2011 at gmail.com> wrote:
>
> It works now. If I would like to select protein and z>80, I use following
> select.dat file:
>
> "up" protein and z>80;
> "down" protein and z<80;
>
> but it failed with messages:
>
>   In command-line option -sf
>     Error in parsing selections from file 'select.dat'
>       syntax error
>       invalid selection '"up" protein and z>80'
>
> do you have any idea how to add additional options?
>

You can add complicated expressions using the keywords described in the
help (e.g., type 'help' or 'help keywords' in the interactive selection
prompt), as long as you follow the syntax. There is no keyword 'protein'
available; for this particular purpose, you can use 'group "Protein"' to
use the pre-defined, fixed index group that is automatically generated by
Gromacs.

Best regards,
Teemu