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 <[email protected]> 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? > > > > -- > View this message in context: > http://gromacs.5086.x6.nabble.com/GRO-Formatting-tp5008625.html > Sent from the GROMACS Users Forum mailing list archive at Nabble.com. > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
