[gmx-users] The last line in a .gro file

[Tsjerk Wassenaar]

If the PDB file has a CRYST1 record, then there is a box, and it is
converted to GRO format by pdb2gmx.

Tsjerk

On Tue, Oct 28, 2014 at 6:46 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Probably. Try a differently sized molecule ;-)
>
> Mark
>
> On Tue, Oct 28, 2014 at 5:58 PM, Agnivo Gosai <agnivogromacs14 at gmail.com>
> wrote:
>
> > Dear Users
> >
> > The last line of the .gro file lists out three co-ordinates and the
> GROMACS
> > manual says that these are the box vectors : v1(x) , v2(y) and v3(z)
> > Now , before using editconf to place our molecule inside a box , there is
> > no box associated with the system.
> > But pdb2gmx generates this .gro file having the vectors listed in the
> last
> > line.
> >
> > My question is :- Is the last line has to do anything with the "size" of
> > the molecule ?
> >
> > Thanks & Regards
> > Agnivo Gosai
> > Grad Student, Iowa State University.
> > --
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-- 
Tsjerk A. Wassenaar, Ph.D.