[gmx-users] center peptide in simulation box

[Mark Abraham]

On 3/11/2010 9:04 PM, leila karami wrote:
> Dear Mark Abraham
>
> In March 2010, In reply to question about [center peptide in 
> simulation box], You answered:
> OK, well keep playing with the trjconv options and choosing sensible groups for centering until you find something that pleases you. You may
> need to do two different trjconv operations - one to center the peptide and one to group the waters in the same periodic cell as the peptide.
>
>
> I want to know how can I do last (group the waters in the same periodic cell as the peptide)?

I'd find the answer to this by reading trjconv -h and experimenting :-)

Mark
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20101104/9a3f728f/attachment.html>