[gmx-users] .GRO Formatting

[Dr. Vitaly Chaban]

In GRO file, the atom numbers do not really matter. Just use any number you
like. It will work correctly.

mdrun will renumber atoms from 99999, as it likes, automatically.

Dr. Vitaly Chaban






On Thu, May 30, 2013 at 4:57 AM, Phil <pmchoini at syr.edu> wrote:

> I'm working on a .GRO file and have come across a formatting error.
>
> In the manual, it states that the spacing for each column in the .GRO file
> is:
>
> residue number (5 positions, integer)
> residue name (5 characters)
> atom name (5 characters)
> atom number (5 positions, integer)
> position (in nm, x y z in 3 columns, each 8 positions with 3 decimal
> places)
> velocity (in nm/ps (or km/s), x y z in 3 columns, each 8 positions with 4
> decimal places)
>
> In my .GRO file, the atom number exceeds 5 positions. How should I reformat
> the .GRO file to account for this?
>
>
>
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