<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt">I thank you for the answer Justin.<br>Indeed, the fixed format of the .gro file is respected, therefore this is a non-problematic issue.<br>I'm having no problems with this spacing, It was just something I was wondering about.<br>Well, anyway, thanks again.<br><br>Ricardo.<br><br><div><br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; margin-top: 5px; padding-left: 5px;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight: bold;">De:</span></b> Justin A. Lemkul <jalemkul@vt.edu><br> <b><span style="font-weight: bold;">Para:</span></b> Ricardo O. S. Soares <ross_usp@yahoo.com.br>;
Discussion list for GROMACS users <gmx-users@gromacs.org> <br> <b><span style="font-weight: bold;">Enviadas:</span></b> Quinta-feira, 1 de Março de 2012 16:07<br> <b><span style="font-weight: bold;">Assunto:</span></b> Re: [gmx-users] genconf -renumber merges atom number and ID columns<br> </font> </div> <br><br><br>Ricardo O. S. Soares wrote:<br>> Dear gmx users,<br>> <br>> 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:<br>> <br>> 75POP C216 9998 0.705 4.657 3.200 0.0000 0.0000 0.0000<br>> 75POP H16R 9999 0.694 4.548 3.182 0.0000 0.0000 0.0000<br>> 75POP H16S10000 0.612 4.712 3.173 0.0000 0.0000
0.0000<br>> 75POP C21710001 0.731 4.684 3.350 0.0000 0.0000 0.0000<br>> <br>> Is this a limitation from genconf? Is it limited to 10K atoms? I find it hard to be the case.<br>> Yeah, I could write a post-processing script to add the spaces, but I'm curious about this issue.<br><br>A .gro file has a fixed format:<br><br><a href="http://manual.gromacs.org/online/gro.html" target="_blank">http://manual.gromacs.org/online/gro.html</a><br><br>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.<br><br>-Justin<br><br>-- ========================================<br><br>Justin A. Lemkul<br>Ph.D. Candidate<br>ICTAS Doctoral Scholar<br>MILES-IGERT Trainee<br>Department of Biochemistry<br>Virginia Tech<br>Blacksburg, VA<br>jalemkul[at]vt.edu | (540) 231-9080<br><a
href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br><br>========================================<br><br><br> </div> </div> </blockquote></div> </div></body></html>