I thank you for the answer Justin.
Indeed, the fixed format of the .gro file is respected, therefore this is a
non-problematic issue.
I'm having no problems with this spacing, It was just something I was wondering
about.
Well, anyway, thanks again.
Ricardo.
>________________________________
> De: Justin A. Lemkul <[email protected]>
>Para: Ricardo O. S. Soares <[email protected]>; Discussion list for
>GROMACS users <[email protected]>
>Enviadas: Quinta-feira, 1 de Março de 2012 16:07
>Assunto: Re: [gmx-users] genconf -renumber merges atom number and ID columns
>
>
>
>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
>
>========================================
>
>
>
--
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
