[gmx-users] 99999 atoms

[Erik Lindahl]

On Wednesday, January 22, 2003, at 09:33  AM, Shrivastava, Indira 
(NIH/NCI) wrote:

>
>  Hi all,
>
>  I have a simulation system which is exceeding 99999 atoms. In the gro 
> file,
> after 99999, the atom numbering starts from 0 once again,
> though the residue numbering is maintained.  Will this create problems 
> when
> I run the simulations? If so, is there a way to rectify this??
>
No, it won't. We don't use the numbering in the .gro file. The reason 
why we restart from 0
is that there are only 5 positions for the atom number in the .gro 
format, so if we wrote the
real number the file couldn't be read by many other programs.

Cheers,

Erik