[gmx-users] orthorhobmic box??

[priyanka srivastava]

Hie Tsjerk,

Thanks a lot for your reply. 

I have another doubt!
 
What is the difference between the "system size" &
"box vectors"? 

    system size :  7.280  6.135  6.445 (nm)
    center      :  3.180  2.380  3.130 (nm)
    box vectors :  6.360  4.760  6.260 (nm)
    box angles  :  90.00  90.00  90.00 (degrees)
    box volume  : 189.51               (nm^3)

I want my system to have the dimensions that are
reported under "box vectors". Is it correct to proceed
with system size different from that of dimensions
which I want? (that reported for box vectors).

thanks & regards,
Priyanka S.




--- Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:

> Hi Priyanka,
> 
> You also have to set the -angles between the
> vectors. Otherwise
> editconf assumes a rectangular box.
> 
> Cheers,
> 
> Tsjerk
> 
> On 2/27/07, priyanka srivastava
> <priyankaps4 at yahoo.com> wrote:
> > Dear All,
> >
> >  Is it correct to use the following command for
> generating an orthorhombic
> > box?
> >
> >  editconf -box x y z -f test.gro -o final.gro
> >
> >  test.gro has (0 0 0) as box dimension whereas
> final.gro has (x y z)
> >
> >  Eagerly waiting for response,
> >  Priyanka S.
> >
> >
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> 
> -- 
> Tsjerk A. Wassenaar, Ph.D.
> Junior UD (post-doc)
> Biomolecular NMR, Bijvoet Center
> Utrecht University
> Padualaan 8
> 3584 CH Utrecht
> The Netherlands
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