[gmx-users] MD of crystal
Mark.Abraham at anu.edu.au
Fri Feb 16 16:10:25 CET 2007
Nicolas Bock wrote:
> I named it conf.gro since genconf seemed to like that name. Where in the
> gromacs manual does it describe the format of a gromos96 file? I only
> found references to the gromos96 manual but I couldn't find a file
> format description in the online version of it either. Could you point
> me to the right place?
There isn't one, unless you have the old GROMOS manual.
However, unless you want to make a g96 file by hand, you don't need to
know. Take a close look at "man genconf" (or any gromacs utility man
page) and you will see that in the FILES section that a range of file
types are permitted for a given flag, where appropriate. These are
distinguished by their filename extension. So David's point was that
your g96 file needs that extension in order that gromacs not attempt to
read it as some other format, presumably with dire effects.
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