[gmx-users] numbering after 99999SOL
gromacsquery at gmail.com
Tue May 14 16:41:19 CEST 2013
I used genconf -f del.gro -o del.g96
Again it gives max of 99999 then starts with 0; sample shown here
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.
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
> If you really need different residue number for each residue, use .g96 file
> format instead.
> Nuno Azoia
> On Tue, May 14, 2013 at 3:08 PM, gromacs query <gromacsquery at gmail.com
> > Dear All,
> > I have a huge system and residue number goes beyond 99999. So when I
> > 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
> > done with Gromacs.
> > regards,
> > JIom
> > --
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