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

Lam Nguyen Sy thelord_voldemort at yahoo.com
Sat Jul 7 01:36:21 CEST 2007

Dear friends,

I'm trying to create a .gro file by myself with a C++
program. I created a file with the following format:
and at the end, I put a line containing the components
of the box vectors (with the exact order that it
should be).
But, when I used VMD to visualize my new .gro file, it
didn't show me anything, and there appeared some
messages on VMD console like this:

Info) Using plugin gro for structure file basin1_t.gro
Warning, error reading box, unexpected end-of-file
Info) Using plugin gro for coordinates from file
Info) Finished with coordinate file basin1_t.gro.
Info) Analyzing structure ...
Info)    Atoms: 233
Info)    Bonds: 0
Info)    Residues: 233
Info)    Waters: 0
Info)    Segments: 1
Info)    Fragments: 233   Protein: 0   Nucleic: 0
vmd >     

What I should do to create a correct .gro file that
can be visualized with such programs as VMD?

Any help will be very useful for me. Thank you in

Have a nice weekend.


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