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 <[EMAIL PROTECTED]> 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
> <[EMAIL PROTECTED]> 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
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