[gmx-users] genconf -renumber merges atom number and ID columns

[Justin A. Lemkul]

Ricardo O. S. Soares wrote:
> Dear gmx users,
> 
> After merging two .gro files,  I set a new numbering with genconf 
> -renumber. My results show that from the 10000th atom, the atom number 
> and its ID are no longer separated by at least one space:
> 
>    75POP   C216 9998   0.705   4.657   3.200  0.0000  0.0000  0.0000
>    75POP   H16R 9999   0.694   4.548   3.182  0.0000  0.0000  0.0000
>    75POP   H16S10000   0.612   4.712   3.173  0.0000  0.0000  0.0000
>    75POP   C21710001   0.731   4.684   3.350  0.0000  0.0000  0.0000
> 
> Is this a limitation from genconf? Is it limited to 10K atoms? I find it 
> hard to be the case.
> Yeah, I could write a post-processing script to add the spaces, but I'm 
> curious about this issue.

A .gro file has a fixed format:

http://manual.gromacs.org/online/gro.html

Is the spacing (or lack thereof) causing some problem?  As far as I can see, 
genconf (like other Gromacs tools) has done its job correctly.

-Justin

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================