VMD-L Mailing List

From: Dallas B. Warren (Dallas.Warren_at_vcp.monash.edu.au)
Date: Thu Aug 24 2006 - 17:38:28 CDT

> Here's the only .gro file format spec I can find presently:
> http://www.gromacs.org/documentation/reference/online/gro.html
>
> My understanding of that specification is that while the last
> 6 of the 9 box vectors may be omitted, the first three may
> not. If I understand correclty, this means that files that
> are completely missing the box vectors are illegally
> formatted. Perhaps a Gromacs developer or expert could
> comment on this?

Not really one of those, but have been on the GROMACS emailing list for
some time and have encountered some problems with .gro files when
manually editing, from my experience that appears to be the case.

Catch ya,

Dr. Dallas Warren
Lecturer
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren_at_vcp.monash.edu.au
+61 3 9903 9524
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble
a nail.