[gmx-users] numbering after 99999SOL

[gromacs query]

Dear Nuno,

I used genconf -f del.gro -o del.g96

Again it gives max of 99999 then starts with 0; sample shown here

del.g96

99999 SOL   OW    332114   13.572999954    1.925999999   13.545999527
99999 SOL   HW1   332115   13.491999626    1.927000046   13.604000092
99999 SOL   HW2   332116   13.576000214    2.009000063   13.491000175
    0 SOL   OW    332117   14.468000412    3.049999952   13.074999809
    0 SOL   HW1   332118   14.500000000    2.973999977   13.131999969
    0 SOL   HW2   332119   14.376000404    3.076999903   13.104999542


I am just wondering if I need to select some residue for analysis, say 0SOL
then it will see two 0SOL (one real 0SOL and one repeated after 99999SOL).
Here its just water that may not need analysis in particular but for huge
membrane or proteins or polymers how this analysis will be handled.
regards,



On Tue, May 14, 2013 at 5:22 PM, Nuno Azoia <nazoia at gmail.com> wrote:

> I'm guessing that you are using .gro file format.
> That's a limitation of the file format. See
> http://manual.gromacs.org/online/gro.html
>
> If you really need different residue number for each residue, use .g96 file
> format instead.
>
> Cheers
>
> Nuno Azoia
>
>
> On Tue, May 14, 2013 at 3:08 PM, gromacs query <gromacsquery at gmail.com
> >wrote:
>
> > Dear All,
> >
> > I have a huge system and residue number goes beyond 99999. So when I
> added
> > waters then residue number goes till 99999SOL then again it starts from
> > 0SOL. I tried genconf -renumber option but it does not help.
> >
> > Though it can be done with small scripting, just want to know if it can
> be
> > done with Gromacs.
> >
> > regards,
> > JIom
> > --
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