[gmx-users] .GRO Formatting

Phil pmchoini at syr.edu
Thu May 30 04:57:53 CEST 2013


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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