[gmx-users] 99999 atoms

Erik Lindahl lindahl at stanford.edu
Wed Jan 22 18:40:40 CET 2003

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.



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