[gmx-users] 99999 atoms
lindahl at stanford.edu
Wed Jan 22 18:40:40 CET 2003
On Wednesday, January 22, 2003, at 09:33 AM, Shrivastava, Indira
> Hi all,
> I have a simulation system which is exceeding 99999 atoms. In the gro
> after 99999, the atom numbering starts from 0 once again,
> though the residue numbering is maintained. Will this create problems
> 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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