[gmx-users] How to create correct .gro file?

[David van der Spoel]

Lam Nguyen Sy wrote:
> Thanks Mark,
> 
> Before posing this question, I did try to make a
> Gromacs-similar .gro file with all I could see in the
> one created by Gromacs.
> I removed my first two lines (the title and the number
> of atoms) and my last line (box vectors), then copied
> the equivalent lines of a real .gro file (the content
> of these line in my .gro file and in Gromacs' was
> exactly the same).
> After I did so, VMD could visualize my .gro file. And
> VMD worked with either just the first two lines or the
> last line in my .gro file was replaced by the
> real-.gro one, while the other was left unaffected.
> 
> So, what is the correct format for the first two lines
> and the last line in a .gro file created by C++?
> 
> Thank you very much,
> 
> nslam 
> 

you may have problems with tabs and spaces. the format is fixed and 
described in various places, including of course the source file. Why 
not copy the source from src/gmxlib/confio.c?


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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se