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 9, as it likes, automatically.
Dr. Vitaly Chaban
On Thu, May 30, 2013 at 4:57 AM, Phil pmcho...@syr.edu wrote:
I'm working on a .GRO file and have
Hey,
If the gro file was built with a non-gmx program, it may be that the
numbers indeed broke the format, which then needs to be fixed. In case you
write your own program, you want to use a statement like atid = atid %1e5
to make sure it doesn't go over five digits. Correcting the format is
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,
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